#------------------------------------------------------------------------------ #$Date: 2019-08-09 06:58:31 +0300 (Fri, 09 Aug 2019) $ #$Revision: 217477 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021741.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2021741 loop_ _publ_author_name 'Zhang, Shi-Rui' 'Zhao, Dan' 'Zhang, Rui-Juan' 'Shi, Lin-Ying' 'Dai, Shao-Jie' 'Fan, Yun-Chang' _publ_section_title ; A novel stibium phosphate, LiBa(SbO)~2~(PO~4~)~3~: synthesis, crystal structure and RE^3+^-activated (RE = Tb^3+^ and Eu^3+^) fluorescence performance ; _journal_coeditor_code YO3066 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first ; ; _journal_paper_doi 10.1107/S2053229619010155 _journal_volume 75 _journal_year 2019 _chemical_formula_sum 'Ba Li O14 P3 Sb2' _chemical_formula_weight 704.69 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_method SHELXL-2017/1 _cell_angle_alpha 90 _cell_angle_beta 92.513(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 15.5757(18) _cell_length_b 13.7204(16) _cell_length_c 9.5959(11) _cell_measurement_reflns_used 1258 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 24.59 _cell_measurement_theta_min 2.68 _cell_volume 2048.7(4) _computing_cell_refinement ; APEX2 (Bruker, 2016) ; _computing_data_collection ; APEX2 (Bruker, 2016) ; _computing_data_reduction ; SAINT (Bruker, 2016) ; _computing_molecular_graphics ; SHELXL2017 (Sheldrick, 2015b) ; _computing_publication_material ; SHELXL2017 (Sheldrick, 2015b) ; _computing_structure_refinement ; SHELXL2017 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_unetI/netI 0.0513 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 4531 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.260 _diffrn_reflns_theta_min 1.979 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 9.597 _exptl_absorpt_correction_T_max 0.851 _exptl_absorpt_correction_T_min 0.206 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 4.569 _exptl_crystal_description prism _exptl_crystal_F_000 2544 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _refine_diff_density_max 1.728 _refine_diff_density_min -2.234 _refine_ls_extinction_coef 0.00089(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method ; SHELXL2017 (Sheldrick, 2015b) ; _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 193 _refine_ls_number_reflns 4531 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 1.024 _refine_ls_R_factor_all 0.0566 _refine_ls_R_factor_gt 0.0399 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0463P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0890 _refine_ls_wR_factor_ref 0.0980 _reflns_number_gt 3496 _reflns_number_total 4531 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file yo3066sup1.cif _cod_data_source_block I _cod_database_code 2021741 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.250 _shelx_estimated_absorpt_t_max 0.447 _shelx_hkl_file ; 2 0 0 89.0704 3.48443 2 2 0 0 501.252 12.0383 1 4 0 0 577.543 18.9837 2 4 0 0 3166.73 46.7113 1 6 0 0 900.290 13.5469 2 6 0 0 4792.32 91.3427 1 8 0 0 217.845 5.47450 2 8 0 0 1192.24 27.0276 1 10 0 0 40.4599 3.52266 1 10 0 0 5.44473 1.65504 2 12 0 0 1879.75 28.2083 2 12 0 0 9999.99 228.146 1 14 0 0 52.0245 11.7512 2 14 0 0 220.194 28.8667 1 -16 0 1 1092.91 57.8612 -2 16 0 0 1092.91 57.8612 1 -18 0 1 1055.38 56.4714 -2 18 0 0 1055.38 56.4714 1 -20 0 1 283.679 36.6352 -2 20 0 0 283.679 36.6352 1 1 1 0 1.41028 1.18693 1 1 1 0 0.11403 0.51838 2 3 1 0 2.64173 0.67579 2 3 1 0 13.4044 1.11985 1 5 1 0 23.0968 2.09132 1 5 1 0 3.79760 0.94504 2 7 1 0 19.4386 2.04501 1 7 1 0 2.68432 0.80643 2 9 1 0 0.12244 0.96765 2 9 1 0 3.54545 1.40442 1 11 1 0 75.1687 5.02762 1 11 1 0 12.4992 1.83733 2 13 1 0 2.65239 2.12024 2 13 1 0 5.39102 6.26548 1 -15 1 1 81.8570 20.4625 -2 15 1 0 81.8570 20.4625 1 15 1 0 21.4782 12.6310 1 -17 1 1 42.6313 12.6719 -2 17 1 0 42.6313 12.6719 1 -19 1 1 2.92745 10.3418 -2 19 1 0 2.92745 10.3418 1 0 2 0 953.492 20.6374 -2 0 2 0 953.492 20.6374 1 2 2 0 102.909 2.42777 2 2 2 0 572.909 7.63664 1 4 2 0 408.319 6.68213 1 4 2 0 65.3819 2.26315 2 6 2 0 1429.64 19.0510 1 6 2 0 245.450 5.40705 2 8 2 0 14.1248 1.78760 2 8 2 0 81.6595 5.37696 1 10 2 0 64.3417 5.20888 1 10 2 0 8.17402 1.74742 2 12 2 0 44.8510 3.75585 2 12 2 0 320.299 12.4719 1 14 2 0 77.1929 10.3714 2 14 2 0 374.814 27.2947 1 -16 2 1 464.588 26.5029 -2 16 2 0 464.588 26.5029 1 -18 2 1 1001.54 39.4237 -2 18 2 0 1001.54 39.4237 1 -20 2 1 72.6489 16.4462 -2 20 2 0 72.6489 16.4462 1 1 3 0 1.01591 0.95310 2 1 3 0 8.09144 1.92662 1 3 3 0 5.69334 0.87360 2 3 3 0 32.5368 2.20004 1 5 3 0 26.3052 3.82275 1 5 3 0 4.73811 0.86883 2 7 3 0 1.76360 0.98843 2 7 3 0 7.26122 1.44492 1 9 3 0 3.24516 1.22509 2 9 3 0 13.0888 3.23607 1 11 3 0 7.37669 3.44284 1 11 3 0 -0.8607 1.81407 2 13 3 0 7.19723 3.73172 1 13 3 0 -0.7686 1.55955 2 -15 3 1 242.722 19.1685 -2 15 3 0 242.722 19.1685 1 15 3 0 6.45226 4.49749 2 -17 3 1 89.0672 15.7573 -2 17 3 0 89.0672 15.7573 1 -19 3 1 16.5032 11.5753 -2 19 3 0 16.5032 11.5753 1 0 4 0 662.152 19.5397 -2 0 4 0 662.152 19.5397 1 2 4 0 23.7498 2.53468 2 2 4 0 160.738 5.16813 1 2 4 0 177.071 10.7866 -2 2 4 0 177.071 10.7866 1 4 4 0 1475.06 18.4580 1 4 4 0 253.349 5.02175 2 6 4 0 133.929 3.07556 2 6 4 0 815.557 18.2223 1 8 4 0 170.589 3.72690 2 8 4 0 1043.70 23.4148 1 10 4 0 215.692 11.4318 1 10 4 0 35.0980 3.88757 2 12 4 0 78.4633 7.61051 1 12 4 0 10.6148 2.75601 2 14 4 0 3.46222 2.16700 2 14 4 0 25.6626 5.18953 1 -16 4 1 693.424 32.9869 -2 16 4 0 693.424 32.9869 1 -18 4 1 263.732 21.8147 -2 18 4 0 263.732 21.8147 1 -20 4 1 281.118 26.0370 -2 20 4 0 281.118 26.0370 1 1 5 0 34.4145 4.46463 1 1 5 0 5.69225 1.78538 2 1 5 0 39.2303 6.52824 -2 1 5 0 39.2303 6.52824 1 3 5 0 46.3443 2.55195 2 3 5 0 300.139 6.76065 1 5 5 0 5.17765 1.35461 1 5 5 0 0.57742 0.76660 2 7 5 0 3.09410 1.45434 2 7 5 0 9.98246 3.21154 1 9 5 0 38.6241 6.10436 1 9 5 0 4.20998 2.05904 2 11 5 0 0.26062 1.93113 2 11 5 0 2.13285 2.92529 1 13 5 0 2.32167 3.48168 1 13 5 0 -1.5579 1.89851 2 15 5 0 116.986 12.8386 1 15 5 0 19.2707 3.57930 2 -15 5 1 165.464 18.7315 -2 15 5 0 165.464 18.7315 1 -17 5 1 -1.2576 11.9163 -2 17 5 0 -1.2576 11.9163 1 -19 5 1 65.3460 14.2832 -2 19 5 0 65.3460 14.2832 1 0 6 0 401.196 17.0796 -2 0 6 0 401.196 17.0796 1 2 6 0 798.677 12.9822 2 2 6 0 5477.19 114.823 -2 2 6 0 5477.19 114.823 1 2 6 0 4281.37 50.5519 1 4 6 0 110.271 4.50192 1 4 6 0 18.4784 1.78982 2 6 6 0 30.1539 2.65445 1 6 6 0 4.57942 1.12521 2 8 6 0 13.2159 2.51540 2 8 6 0 64.2666 7.32049 1 10 6 0 514.369 12.5953 2 10 6 0 3161.65 44.8158 1 12 6 0 666.042 19.1226 1 12 6 0 107.621 7.30327 2 14 6 0 1880.00 35.9842 1 14 6 0 294.547 8.78573 2 -16 6 1 34.0974 10.1405 -2 16 6 0 34.0974 10.1405 1 -18 6 1 136.305 17.6279 -2 18 6 0 136.305 17.6279 1 1 7 0 64.8532 4.27439 -2 1 7 0 64.8532 4.27439 1 3 7 0 188.661 7.62335 1 3 7 0 31.1045 2.95467 2 3 7 0 210.617 14.8559 -2 3 7 0 210.617 14.8559 1 5 7 0 17.2136 2.44747 1 5 7 0 2.12303 1.04243 2 7 7 0 1.43455 2.70600 1 7 7 0 0.43422 1.51574 2 9 7 0 58.0469 6.63238 1 9 7 0 8.43966 2.46355 2 11 7 0 11.2326 4.25647 1 11 7 0 2.84284 2.23996 2 13 7 0 20.0288 5.35423 1 13 7 0 2.15578 2.54421 2 15 7 0 9.32019 5.12486 1 15 7 0 2.28454 2.85904 2 -15 7 1 -22.746 17.3812 -2 15 7 0 -22.746 17.3812 1 -17 7 1 32.5174 14.4777 -2 17 7 0 32.5174 14.4777 1 -19 7 1 48.8901 14.2080 -2 19 7 0 48.8901 14.2080 1 0 8 0 309.615 12.2294 -2 0 8 0 309.615 12.2294 1 2 8 0 397.909 20.8725 -2 2 8 0 397.909 20.8725 1 2 8 0 61.6707 4.04890 2 2 8 0 354.538 11.3948 1 4 8 0 475.621 8.36950 2 4 8 0 2783.26 33.4832 1 6 8 0 97.0188 7.10543 2 6 8 0 682.411 23.2520 1 8 8 0 1906.34 31.8762 1 8 8 0 330.309 9.87841 2 10 8 0 250.325 14.0182 1 10 8 0 37.4040 4.48758 2 12 8 0 26.5939 5.62028 1 12 8 0 4.14434 2.66952 2 14 8 0 103.720 10.6121 1 14 8 0 19.0607 4.11914 2 -16 8 1 1064.99 33.2891 -2 16 8 0 1064.99 33.2891 1 -18 8 1 154.587 19.3387 -2 18 8 0 154.587 19.3387 1 1 9 0 20.7766 3.37943 -2 1 9 0 20.7766 3.37943 1 3 9 0 86.8174 5.83790 1 3 9 0 13.6097 2.05335 2 5 9 0 60.4330 7.19170 1 5 9 0 12.7276 2.89961 2 7 9 0 2.05569 2.21846 2 7 9 0 56.1687 7.40673 1 9 9 0 7.69609 3.18049 2 9 9 0 39.7302 7.20383 1 11 9 0 -0.5069 2.15586 2 11 9 0 5.76417 3.71772 1 13 9 0 -3.2422 2.37275 2 13 9 0 3.64513 4.41467 1 15 9 0 194.360 19.5595 1 -15 9 1 286.823 23.5760 -2 15 9 0 286.823 23.5760 1 15 9 0 41.6227 5.59672 2 -17 9 1 94.9594 10.1025 -2 17 9 0 94.9594 10.1025 1 0 10 0 8.22512 4.39290 -2 0 10 0 8.22512 4.39290 1 2 10 0 41.4100 5.12591 1 2 10 0 2.38392 1.63158 2 2 10 0 47.1661 11.1703 -2 2 10 0 47.1661 11.1703 1 4 10 0 107.424 6.15048 2 4 10 0 707.174 16.4472 1 6 10 0 87.4608 9.36002 1 6 10 0 13.0487 3.39173 2 8 10 0 290.648 16.1447 1 8 10 0 38.0644 5.15967 2 10 10 0 51.0212 8.47885 1 10 10 0 9.23960 3.43794 2 12 10 0 -0.5986 3.13565 2 12 10 0 16.4712 5.36042 1 14 10 0 9.56063 5.52625 1 14 10 0 4.82885 3.22037 2 -16 10 1 672.379 32.6729 -2 16 10 0 672.379 32.6729 1 1 11 0 161.225 7.22860 -2 1 11 0 161.225 7.22860 1 3 11 0 2.77672 2.91250 1 3 11 0 -1.1084 1.70613 2 3 11 0 7.24418 10.5668 -2 3 11 0 7.24418 10.5668 1 5 11 0 -1.6434 2.11984 2 5 11 0 0.32154 3.63492 1 7 11 0 -0.1799 2.53806 2 7 11 0 22.8826 5.67968 1 9 11 0 -1.3272 4.07118 1 9 11 0 -1.1063 2.62011 2 11 11 0 7.79081 3.74066 2 11 11 0 43.9635 8.31579 1 13 11 0 17.8399 5.94779 2 13 11 0 110.204 12.8016 1 15 11 0 10.5093 4.58217 2 15 11 0 24.0101 9.95133 1 -15 11 1 136.414 29.5166 -2 15 11 0 136.414 29.5166 1 0 12 0 4028.46 57.2640 -2 0 12 0 4028.46 57.2640 1 2 12 0 61.9037 6.01970 2 2 12 0 343.988 16.7492 -2 2 12 0 343.988 16.7492 1 2 12 0 293.161 15.0693 1 4 12 0 69.4555 7.13031 2 4 12 0 496.627 18.6799 1 6 12 0 233.892 16.1369 1 6 12 0 49.2909 7.93824 2 8 12 0 666.548 24.4684 1 8 12 0 109.195 11.4513 2 10 12 0 18.4831 5.68491 2 10 12 0 168.138 18.8090 1 12 12 0 381.075 18.9752 2 12 12 0 2190.12 83.8641 1 14 12 0 17.2722 6.35529 2 14 12 0 200.159 21.6313 1 1 13 0 19.9322 5.25916 -2 1 13 0 19.9322 5.25916 1 3 13 0 5.30929 4.03374 2 3 13 0 5.14933 5.66677 1 5 13 0 2.01729 6.33182 1 5 13 0 -1.4714 3.04166 2 7 13 0 10.2788 6.61851 1 7 13 0 3.43762 4.25516 2 9 13 0 1.90920 6.50068 1 9 13 0 8.04859 4.84703 2 11 13 0 5.30096 4.44227 2 11 13 0 27.6653 9.30306 1 13 13 0 22.7774 9.82266 1 13 13 0 7.14698 5.98324 2 0 14 0 1723.43 41.7761 -2 0 14 0 1723.43 41.7761 1 2 14 0 500.245 23.6179 -2 2 14 0 500.245 23.6179 1 4 14 0 -3.5597 2.71499 2 4 14 0 4.39460 6.08402 1 6 14 0 599.082 23.7721 2 6 14 0 3793.41 82.4544 1 8 14 0 -2.8149 3.68024 2 8 14 0 0.11148 5.47533 1 10 14 0 66.9730 10.5576 2 10 14 0 367.133 29.5340 1 12 14 0 140.174 21.4495 2 12 14 0 801.395 55.1154 1 1 15 0 2.88185 8.21521 -2 1 15 0 2.88185 8.21521 1 3 15 0 80.4431 13.1571 1 3 15 0 10.4980 5.25348 2 5 15 0 25.5158 6.76246 2 5 15 0 233.429 22.9380 1 7 15 0 174.934 20.5509 1 7 15 0 30.0340 7.25301 2 9 15 0 2.48901 4.68085 2 9 15 0 38.6113 11.6753 1 11 15 0 -0.5479 6.00128 2 11 15 0 -6.1638 7.55557 1 2 16 0 14.5278 11.1822 -2 2 16 0 14.5278 11.1822 1 4 16 0 12.1055 7.86342 1 4 16 0 2.06712 4.55436 2 6 16 0 658.089 36.5113 1 6 16 0 107.703 12.7298 2 8 16 0 22.8245 10.4402 1 8 16 0 1.31997 5.17969 2 10 16 0 -2.9644 6.75586 2 10 16 0 1.20461 10.8093 1 3 17 0 90.1160 16.2213 1 3 17 0 8.11621 5.85740 2 5 17 0 4.92245 5.48876 2 5 17 0 0.99462 7.42571 1 7 17 0 -8.1660 5.73240 2 7 17 0 -1.2032 9.74822 1 20 0 0 65.7936 23.2432 -2 -20 0 1 65.7936 23.2432 1 18 0 0 286.650 31.3653 -2 -18 0 1 286.650 31.3653 1 16 0 0 172.566 23.6432 -2 -16 0 1 172.566 23.6432 1 -14 0 1 -5.6502 6.94101 1 -14 0 1 -2.4114 5.07202 2 -12 0 1 3.84558 5.83631 2 -12 0 1 0.11162 3.83766 1 -10 0 1 2.29944 2.68309 1 -10 0 1 -0.2801 1.75876 2 -8 0 1 -0.4310 1.48939 1 -8 0 1 -1.5439 1.43519 2 -6 0 1 1.35087 1.60103 1 -6 0 1 1.50211 1.43135 2 -4 0 1 3.01008 1.16173 2 -4 0 1 3.10170 1.57181 1 -2 0 1 -0.8244 0.60950 2 -2 0 1 3.91087 1.98227 1 0 0 1 0.14493 1.11671 -2 0 0 1 0.14493 1.11671 1 2 0 1 0.62211 1.05482 2 2 0 1 1.87982 1.15970 1 4 0 1 0.89690 0.95226 2 4 0 1 4.53362 1.79886 1 6 0 1 -2.5282 1.69273 1 6 0 1 0.87441 1.18520 2 8 0 1 1.33628 2.30889 1 8 0 1 -1.7323 1.20267 2 10 0 1 3.90695 1.92422 2 10 0 1 3.74188 3.14514 1 12 0 1 3.00938 2.87497 2 12 0 1 3.54160 7.30100 1 14 0 1 -2.5189 5.16762 2 14 0 1 -4.1844 7.03002 1 -16 0 2 332.531 32.4048 -2 16 0 1 332.531 32.4048 1 -18 0 2 118.820 22.5278 -2 18 0 1 118.820 22.5278 1 -20 0 2 212.230 31.6588 -2 20 0 1 212.230 31.6588 1 19 1 0 125.349 15.5828 -2 -19 1 1 125.349 15.5828 1 17 1 0 0.56603 10.4253 -2 -17 1 1 0.56603 10.4253 1 15 1 0 238.820 19.6559 -2 -15 1 1 238.820 19.6559 1 -15 1 1 25.8058 9.97219 2 -13 1 1 24.5652 4.20403 2 -13 1 1 150.561 9.42014 1 -11 1 1 1.87941 1.99457 1 -11 1 1 -0.9644 1.94537 2 -9 1 1 104.946 4.44612 2 -9 1 1 725.020 10.6074 1 -7 1 1 77.7572 3.60808 1 -7 1 1 11.1224 1.70721 2 -5 1 1 2.27193 0.90179 2 -5 1 1 20.0860 2.10171 1 -3 1 1 839.587 9.33651 1 -3 1 1 145.520 3.04496 2 -1 1 1 10.0045 1.75261 2 -1 1 1 65.6975 4.74227 1 1 1 1 74.9546 4.40858 -2 -1 1 1 74.9546 4.40858 1 1 1 1 9.47983 1.96056 2 1 1 1 37.4717 3.86046 1 -1 1 1 44.3654 3.05498 -2 1 1 1 44.3654 3.05498 1 3 1 1 983.293 12.3532 1 3 1 1 168.951 3.07740 2 5 1 1 -0.1047 0.64055 2 5 1 1 7.08245 1.58377 1 7 1 1 12.0792 1.32440 2 7 1 1 68.7463 4.53270 1 9 1 1 174.346 4.13786 2 9 1 1 1129.30 18.9539 1 11 1 1 0.73916 1.53816 2 11 1 1 -2.9332 2.81498 1 13 1 1 3.50820 2.44335 2 13 1 1 34.3636 9.53132 1 15 1 1 122.391 12.2683 2 -15 1 2 809.092 34.7863 -2 15 1 1 809.092 34.7863 1 -17 1 2 6.07784 11.8762 -2 17 1 1 6.07784 11.8762 1 -19 1 2 35.2411 12.5198 -2 19 1 1 35.2411 12.5198 1 20 2 0 363.747 27.1075 -2 -20 2 1 363.747 27.1075 1 18 2 0 202.642 18.6488 -2 -18 2 1 202.642 18.6488 1 16 2 0 984.145 38.0091 -2 -16 2 1 984.145 38.0091 1 -14 2 1 51.7826 7.25386 1 -14 2 1 7.65358 4.36792 2 -12 2 1 430.348 10.8883 2 -12 2 1 2549.75 32.8650 1 -10 2 1 57.4811 4.37494 1 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4.79228 8.10589 2 6 8 10 2.24083 4.34806 2 6 8 10 3.17222 9.39069 1 -6 8 10 30.7342 27.7992 -2 6 8 10 30.7342 27.7992 1 8 8 10 2.47275 6.12524 2 8 8 10 0.72437 14.9540 1 -7 9 10 243.101 24.1566 1 -7 9 10 51.6963 17.8456 2 -5 9 10 253.765 19.5279 1 -5 9 10 24.6422 9.27763 2 -3 9 10 74.5928 20.0046 1 3 9 10 127.971 18.9272 -2 -3 9 10 127.971 18.9272 1 1 9 10 126.366 12.5798 -2 -1 9 10 126.366 12.5798 1 -1 9 10 491.413 27.1099 -2 1 9 10 491.413 27.1099 1 -3 9 10 37.4539 13.0628 -2 3 9 10 37.4539 13.0628 1 3 9 10 -3.8085 7.22526 2 -5 9 10 416.666 43.9867 -2 5 9 10 416.666 43.9867 1 5 9 10 49.6124 7.69551 2 7 9 10 28.3095 7.65443 2 7 9 10 145.388 31.8785 1 -6 10 10 31.8137 15.6774 2 -6 10 10 220.505 32.9087 1 -4 10 10 2.50888 6.26163 1 4 10 10 25.1306 25.4672 -2 -4 10 10 25.1306 25.4672 1 2 10 10 345.291 20.0877 -2 -2 10 10 345.291 20.0877 1 0 10 10 892.241 29.1940 -2 0 10 10 892.241 29.1940 1 -2 10 10 211.797 32.7849 -2 2 10 10 211.797 32.7849 1 4 10 10 0.07256 4.35896 2 -4 10 10 34.6677 28.4634 -2 4 10 10 34.6677 28.4634 1 -3 11 10 227.884 19.2456 1 -3 11 10 30.2855 11.7584 2 1 11 10 226.178 34.7571 -2 -1 11 10 226.178 34.7571 1 -1 11 10 200.180 32.1246 -2 1 11 10 200.180 32.1246 1 -10 0 11 -9.7777 12.4488 1 -8 0 11 8.64413 12.2474 1 -8 0 11 9.93161 6.11854 2 -6 0 11 -3.6518 4.80517 2 -6 0 11 3.23591 9.39178 1 4 0 11 -39.400 16.6067 -2 -4 0 11 -39.400 16.6067 1 2 0 11 -2.2152 12.9490 -2 -2 0 11 -2.2152 12.9490 1 0 0 11 6.52562 9.05648 -2 0 0 11 6.52562 9.05648 1 -2 0 11 -15.856 11.3714 -2 2 0 11 -15.856 11.3714 1 -4 0 11 19.5473 14.2963 -2 4 0 11 19.5473 14.2963 1 6 0 11 10.3061 8.89783 2 6 0 11 -3.5579 9.00990 1 8 0 11 -0.5665 7.00191 2 -9 1 11 279.708 37.3062 2 -9 1 11 1418.33 52.1723 1 -7 1 11 13.9873 5.30733 2 -7 1 11 69.3887 14.5967 1 -5 1 11 53.4358 12.0985 1 -5 1 11 6.51572 4.41025 2 3 1 11 1258.53 42.0471 -2 -3 1 11 1258.53 42.0471 1 1 1 11 105.424 12.5102 -2 -1 1 11 105.424 12.5102 1 -1 1 11 41.3198 8.84444 -2 1 1 11 41.3198 8.84444 1 -3 1 11 1347.10 40.3111 -2 3 1 11 1347.10 40.3111 1 5 1 11 75.6701 12.1638 1 5 1 11 18.7412 6.76700 2 7 1 11 23.8904 8.12311 1 7 1 11 -3.6086 5.70185 2 -10 2 11 115.051 26.9946 1 -8 2 11 334.922 29.5519 1 -8 2 11 54.7378 11.9076 2 -6 2 11 57.9447 8.51337 2 -6 2 11 344.956 28.4345 1 4 2 11 437.768 35.4594 -2 -4 2 11 437.768 35.4594 1 -4 2 11 331.652 37.2827 1 2 2 11 166.193 15.8611 -2 -2 2 11 166.193 15.8611 1 0 2 11 54.3131 9.59827 -2 0 2 11 54.3131 9.59827 1 -2 2 11 98.1055 12.3747 -2 2 2 11 98.1055 12.3747 1 4 2 11 51.2286 13.3812 2 -4 2 11 327.267 20.7620 -2 4 2 11 327.267 20.7620 1 6 2 11 503.477 25.6761 1 6 2 11 88.9685 13.0130 2 8 2 11 391.960 38.5451 1 8 2 11 83.6737 19.1171 2 -9 3 11 54.2917 12.4111 2 -9 3 11 402.160 46.2268 1 -7 3 11 -2.9373 5.87761 2 -7 3 11 16.7102 9.55245 1 -5 3 11 14.1468 5.08270 2 -5 3 11 65.8631 13.8556 1 3 3 11 386.293 24.1316 -2 -3 3 11 386.293 24.1316 1 1 3 11 45.7917 9.37289 -2 -1 3 11 45.7917 9.37289 1 -1 3 11 116.882 12.3518 -2 1 3 11 116.882 12.3518 1 -3 3 11 492.043 24.2225 -2 3 3 11 492.043 24.2225 1 5 3 11 28.4596 8.75114 1 5 3 11 2.60788 5.01200 2 7 3 11 23.9114 8.26899 2 7 3 11 104.168 20.7621 1 -10 4 11 52.2901 9.44633 2 -10 4 11 290.549 36.8962 1 -8 4 11 225.236 24.8193 1 -8 4 11 37.3048 8.56047 2 -6 4 11 799.058 36.4513 1 -6 4 11 120.130 13.1934 2 -4 4 11 4.59524 5.83611 2 4 4 11 103.661 23.5383 -2 -4 4 11 103.661 23.5383 1 -4 4 11 110.647 23.4114 1 2 4 11 355.033 22.0996 -2 -2 4 11 355.033 22.0996 1 0 4 11 7.35103 4.74973 -2 0 4 11 7.35103 4.74973 1 -2 4 11 517.051 24.9278 -2 2 4 11 517.051 24.9278 1 4 4 11 127.666 21.9596 1 4 4 11 16.4261 10.2548 2 -4 4 11 153.670 21.1645 -2 4 4 11 153.670 21.1645 1 6 4 11 631.588 31.7005 1 6 4 11 122.584 14.4594 2 8 4 11 67.5456 12.2074 1 -9 5 11 3.40050 5.41370 2 -9 5 11 11.6786 14.9529 1 -7 5 11 42.8829 8.91955 2 -7 5 11 245.324 25.4296 1 5 5 11 533.976 42.8220 -2 -5 5 11 533.976 42.8220 1 -5 5 11 89.3967 15.6063 2 -5 5 11 438.950 45.2166 1 3 5 11 -12.163 9.19443 -2 -3 5 11 -12.163 9.19443 1 1 5 11 503.412 21.0712 -2 -1 5 11 503.412 21.0712 1 -1 5 11 418.411 18.6520 -2 1 5 11 418.411 18.6520 1 -3 5 11 14.3710 9.87772 -2 3 5 11 14.3710 9.87772 1 5 5 11 133.916 24.3853 1 -5 5 11 213.132 34.5765 -2 5 5 11 213.132 34.5765 1 5 5 11 32.3655 13.1364 2 7 5 11 523.496 51.5296 1 7 5 11 73.2112 16.7232 2 -8 6 11 -7.4241 8.64452 2 -8 6 11 9.55998 15.0212 1 -6 6 11 8.82996 5.79417 2 -6 6 11 47.2619 11.5984 1 -4 6 11 25.8158 14.0149 1 4 6 11 -8.0377 12.7214 -2 -4 6 11 -8.0377 12.7214 1 2 6 11 13.8482 9.81720 -2 -2 6 11 13.8482 9.81720 1 0 6 11 113.948 11.2666 -2 0 6 11 113.948 11.2666 1 -2 6 11 10.5315 7.64975 -2 2 6 11 10.5315 7.64975 1 -4 6 11 38.4930 24.9575 -2 4 6 11 38.4930 24.9575 1 4 6 11 4.27389 7.01950 2 6 6 11 10.1943 9.73294 2 6 6 11 60.3159 22.1924 1 -7 7 11 90.0087 20.3290 2 -7 7 11 529.381 50.8863 1 -5 7 11 515.918 58.0903 1 3 7 11 -0.6065 14.0185 -2 -3 7 11 -0.6065 14.0185 1 1 7 11 423.618 20.1438 -2 -1 7 11 423.618 20.1438 1 -1 7 11 630.227 24.2470 -2 1 7 11 630.227 24.2470 1 -3 7 11 5.34718 20.4981 -2 3 7 11 5.34718 20.4981 1 -5 7 11 651.219 53.1403 -2 5 7 11 651.219 53.1403 1 -6 8 11 59.4423 18.3238 2 4 8 11 240.215 37.3571 -2 -4 8 11 240.215 37.3571 1 2 8 11 191.603 21.1025 -2 -2 8 11 191.603 21.1025 1 0 8 11 -6.9974 7.27468 -2 0 8 11 -6.9974 7.27468 1 -2 8 11 185.447 30.9554 -2 2 8 11 185.447 30.9554 1 -4 8 11 43.3061 30.5413 -2 4 8 11 43.3061 30.5413 1 -3 9 11 10.8898 11.9070 2 -3 9 11 107.839 27.3258 1 1 9 11 211.636 21.3465 -2 -1 9 11 211.636 21.3465 1 -1 9 11 253.332 34.5958 -2 1 9 11 253.332 34.5958 1 -6 0 12 11.6767 7.03637 2 2 0 12 413.999 34.1714 -2 -2 0 12 413.999 34.1714 1 0 0 12 3396.45 101.426 -2 0 0 12 3396.45 101.426 1 -2 0 12 168.289 23.5115 -2 2 0 12 168.289 23.5115 1 -4 0 12 269.530 27.6954 -2 4 0 12 269.530 27.6954 1 -7 1 12 2.46493 6.54954 2 -5 1 12 0.46732 3.94830 2 1 1 12 20.2814 9.24139 -2 -1 1 12 20.2814 9.24139 1 -1 1 12 22.6976 8.77074 -2 1 1 12 22.6976 8.77074 1 -3 1 12 19.8087 10.6461 -2 3 1 12 19.8087 10.6461 1 5 1 12 9.73869 7.16836 1 -6 2 12 102.976 12.2451 2 -4 2 12 83.0964 24.4828 1 0 2 12 173.076 16.6805 -2 0 2 12 173.076 16.6805 1 -2 2 12 101.076 13.9143 -2 2 2 12 101.076 13.9143 1 -4 2 12 126.328 22.4675 -2 4 2 12 126.328 22.4675 1 -5 3 12 25.8597 7.44816 2 1 3 12 253.264 28.1303 -2 -1 3 12 253.264 28.1303 1 -1 3 12 183.858 23.8181 -2 1 3 12 183.858 23.8181 1 -3 3 12 59.0994 17.7751 -2 3 3 12 59.0994 17.7751 1 5 3 12 125.183 29.7230 1 0 4 12 10.1225 12.2565 -2 0 4 12 10.1225 12.2565 1 -2 4 12 27.7486 15.8101 -2 2 4 12 27.7486 15.8101 1 -4 4 12 272.601 27.9318 -2 4 4 12 272.601 27.9318 1 -1 5 12 160.306 24.3084 -2 1 5 12 160.306 24.3084 1 -3 5 12 383.854 32.0157 -2 3 5 12 383.854 32.0157 1 0 6 12 321.528 54.4205 -2 0 6 12 321.528 54.4205 1 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 63022 _shelx_res_file ; TITL a in C2/c D:\aaaaaaaaa\LiBaSb2P3O14\LiBaSb2P3O14_XL_48_1\a.res created by SHELXL-2017/1 at 13:07:49 on 26-Mar-2019 CELL 0.71073 15.5757 13.7204 9.5959 90.000 92.513 90.000 ZERR 8.0000 0.0018 0.0016 0.0011 0.000 0.002 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC LI O P SB BA UNIT 8 112 24 16 8 MERG 2 FMAP 2 GRID PLAN 20 TEMP 23 SIZE 0.2 0.1 0.1 BOND ISOR 0.005 O7 O9 L.S. 10 ACTA WGHT 0.046300 EXTI 0.000895 BASF 0.13703 FVAR 0.11278 LI1 1 0.268506 0.552087 0.653998 11.00000 0.02155 0.00517 = 0.01635 -0.00065 -0.00176 -0.00281 BA1 5 0.248224 0.176360 0.177834 11.00000 0.01108 0.00870 = 0.00697 0.00088 -0.00081 -0.00055 SB1 4 0.000000 0.084618 0.250000 10.50000 0.00468 0.00444 = 0.00410 0.00000 -0.00035 0.00000 SB2 4 0.415257 0.246612 0.497870 11.00000 0.00361 0.00484 = 0.00520 -0.00046 -0.00039 -0.00029 SB3 4 0.500000 0.076045 0.250000 10.50000 0.00479 0.00452 = 0.00403 0.00000 -0.00025 0.00000 P1 3 0.070557 0.107123 -0.066270 11.00000 0.00445 0.00547 = 0.00364 -0.00115 0.00063 0.00094 P2 3 0.246238 0.392236 0.440933 11.00000 0.00558 0.00416 = 0.00554 -0.00034 -0.00102 0.00002 P3 3 0.412474 0.106703 -0.065774 11.00000 0.00334 0.00548 = 0.00561 0.00044 -0.00005 -0.00022 O1 2 -0.016676 0.155450 -0.099352 11.00000 0.00662 0.00837 = 0.00880 -0.00365 -0.00009 0.00490 O2 2 0.149141 0.166009 -0.087979 11.00000 0.00986 0.00627 = 0.01024 0.00014 -0.00115 -0.00249 O3 2 0.074987 0.075719 0.090928 11.00000 0.01175 0.01075 = 0.00603 0.00043 0.00142 0.00237 O4 2 0.074251 0.016458 -0.161138 11.00000 0.00513 0.00923 = 0.01207 -0.00310 -0.00111 0.00096 O5 2 0.478599 0.187924 -0.082300 11.00000 0.00785 0.00890 = 0.01370 0.00514 -0.00105 -0.00229 O6 2 0.322840 0.144070 -0.086261 11.00000 0.00270 0.00475 = 0.01860 0.00176 -0.00278 -0.00198 O7 2 0.428321 0.026017 -0.171603 11.00000 0.01102 0.00862 = 0.00920 -0.00419 0.00196 0.00486 O8 2 0.421916 0.065281 0.085677 11.00000 0.00906 0.01727 = 0.00650 0.00770 -0.00412 -0.00590 O9 2 0.156079 0.344317 0.402408 11.00000 0.00417 0.00271 = 0.01258 0.00167 -0.00195 -0.00182 O10 2 0.258913 0.474070 0.343426 11.00000 0.00530 0.01094 = 0.00915 0.00171 0.00348 -0.00190 O11 2 0.253159 0.419708 0.591109 11.00000 0.01162 0.00742 = 0.00596 0.00209 -0.00271 0.00051 O12 2 0.310607 0.305759 0.408450 11.00000 0.00679 0.01103 = 0.00750 -0.00192 -0.00122 0.00302 O13 2 0.421385 0.168274 0.329184 11.00000 0.00792 0.01057 = 0.00561 -0.00281 -0.00125 0.00082 O14 2 0.417665 0.324541 0.667007 11.00000 0.00520 0.00960 = 0.00758 0.00034 0.00060 -0.00122 HKLF 5 REM a in C2/c REM R1 = 0.0399 for 3496 Fo > 4sig(Fo) and 0.0566 for all 4531 data REM 193 parameters refined using 12 restraints END WGHT 0.0463 0.0000 REM Highest difference peak 1.728, deepest hole -2.234, 1-sigma level 0.454 Q1 1 0.4681 0.1011 0.0001 11.00000 0.05 1.73 Q2 1 0.4828 0.2012 0.4338 11.00000 0.05 1.69 Q3 1 0.4106 0.0210 0.1563 11.00000 0.05 1.61 Q4 1 0.5396 0.1946 -0.1431 11.00000 0.05 1.58 Q5 1 0.3517 0.4589 0.3166 11.00000 0.05 1.57 Q6 1 0.3056 0.1015 0.0170 11.00000 0.05 1.57 Q7 1 0.0502 -0.0163 -0.2032 11.00000 0.05 1.52 Q8 1 0.4483 0.0339 -0.0667 11.00000 0.05 1.50 Q9 1 0.3131 0.1974 0.0193 11.00000 0.05 1.47 Q10 1 -0.0138 0.1246 0.1974 11.00000 0.05 1.46 Q11 1 0.4071 -0.0611 -0.1651 11.00000 0.05 1.45 Q12 1 0.1712 0.4750 0.6615 11.00000 0.05 1.44 Q13 1 0.2184 0.2252 0.2399 11.00000 0.05 1.43 Q14 1 0.0294 0.1680 -0.0933 11.00000 0.05 1.42 Q15 1 0.3742 0.0725 -0.1149 11.00000 0.05 1.40 Q16 1 0.3317 0.1065 -0.2465 11.00000 0.05 1.40 Q17 1 0.3361 0.2612 0.4366 11.00000 0.05 1.40 Q18 1 0.1129 0.4401 0.5049 11.00000 0.05 1.38 Q19 1 0.2454 0.2402 0.1451 11.00000 0.05 1.37 Q20 1 0.3520 0.3929 0.3499 11.00000 0.05 1.37 ; _shelx_res_checksum 95396 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy Li Li1 0.2685(10) 0.5521(11) 0.6540(17) 0.014(3) Uani d 1 Ba Ba1 0.24822(3) 0.17636(4) 0.17783(5) 0.00895(16) Uani d 1 Sb Sb1 0.000000 0.08462(6) 0.250000 0.00442(19) Uani d 1 Sb Sb2 0.41526(3) 0.24661(4) 0.49787(6) 0.00457(16) Uani d 1 Sb Sb3 0.500000 0.07604(6) 0.250000 0.00446(19) Uani d 1 P P1 0.07056(14) 0.10712(16) -0.0663(2) 0.0045(4) Uani d 1 P P2 0.24624(14) 0.39224(15) 0.4409(2) 0.0051(4) Uani d 1 P P3 0.41247(13) 0.10670(16) -0.0658(2) 0.0048(4) Uani d 1 O O1 -0.0167(4) 0.1555(4) -0.0994(6) 0.0079(13) Uani d 1 O O2 0.1491(4) 0.1660(4) -0.0880(7) 0.0088(13) Uani d 1 O O3 0.0750(4) 0.0757(4) 0.0909(6) 0.0095(13) Uani d 1 O O4 0.0743(3) 0.0165(4) -0.1611(7) 0.0089(13) Uani d 1 O O5 0.4786(4) 0.1879(4) -0.0823(7) 0.0102(13) Uani d 1 O O6 0.3228(4) 0.1441(4) -0.0863(7) 0.0088(13) Uani d 1 O O7 0.4283(4) 0.0260(4) -0.1716(6) 0.0096(13) Uani d 1 O O8 0.4219(4) 0.0653(5) 0.0857(6) 0.0111(14) Uani d 1 O O9 0.1561(4) 0.3443(4) 0.4024(7) 0.0066(13) Uani d 1 O O10 0.2589(3) 0.4741(4) 0.3434(6) 0.0084(13) Uani d 1 O O11 0.2532(4) 0.4197(4) 0.5911(6) 0.0084(13) Uani d 1 O O12 0.3106(4) 0.3058(4) 0.4084(6) 0.0085(13) Uani d 1 O O13 0.4214(4) 0.1683(4) 0.3292(6) 0.0081(13) Uani d 1 O O14 0.4177(4) 0.3245(4) 0.6670(7) 0.0075(13) Uani d 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Li1 0.022(9) 0.005(7) 0.016(8) -0.003(6) -0.002(7) -0.001(6) Ba1 0.0111(3) 0.0087(3) 0.0070(3) -0.0006(2) -0.0008(2) 0.0009(2) Sb1 0.0047(4) 0.0044(4) 0.0041(4) 0.000 -0.0004(3) 0.000 Sb2 0.0036(3) 0.0048(3) 0.0052(3) -0.0003(2) -0.0004(2) -0.0005(2) Sb3 0.0048(4) 0.0045(4) 0.0040(4) 0.000 -0.0002(3) 0.000 P1 0.0044(10) 0.0055(11) 0.0036(11) 0.0009(8) 0.0006(8) -0.0011(9) P2 0.0056(10) 0.0042(10) 0.0055(10) 0.0000(8) -0.0010(9) -0.0003(8) P3 0.0033(10) 0.0055(11) 0.0056(11) -0.0002(8) 0.0000(9) 0.0004(9) O1 0.007(3) 0.008(3) 0.009(3) 0.005(2) 0.000(2) -0.004(2) O2 0.010(3) 0.006(3) 0.010(3) -0.002(2) -0.001(3) 0.000(2) O3 0.012(3) 0.011(3) 0.006(3) 0.002(2) 0.001(3) 0.000(3) O4 0.005(3) 0.009(3) 0.012(3) 0.001(2) -0.001(2) -0.003(3) O5 0.008(3) 0.009(3) 0.014(3) -0.002(2) -0.001(3) 0.005(3) O6 0.003(3) 0.005(3) 0.019(4) -0.002(2) -0.003(3) 0.002(3) O7 0.011(3) 0.009(3) 0.009(3) 0.005(2) 0.002(2) -0.004(2) O8 0.009(3) 0.017(3) 0.007(3) -0.006(3) -0.004(3) 0.008(3) O9 0.004(3) 0.003(3) 0.013(3) -0.002(2) -0.002(2) 0.002(2) O10 0.005(3) 0.011(3) 0.009(3) -0.002(2) 0.003(2) 0.002(2) O11 0.012(3) 0.007(3) 0.006(3) 0.001(2) -0.003(3) 0.002(2) O12 0.007(3) 0.011(3) 0.008(3) 0.003(2) -0.001(3) -0.002(3) O13 0.008(3) 0.011(3) 0.006(3) 0.001(2) -0.001(2) -0.003(3) O14 0.005(3) 0.010(3) 0.008(3) -0.001(2) 0.001(2) 0.000(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O10 Li1 O11 6_566 . 96.3(7) ? O10 Li1 O6 6_566 4 110.7(8) ? O11 Li1 O6 . 4 114.8(8) ? O10 Li1 O2 6_566 4 120.3(8) ? O11 Li1 O2 . 4 131.7(9) ? O6 Li1 O2 4 4 82.5(6) ? O10 Li1 O4 6_566 4 93.2(7) ? O11 Li1 O4 . 4 86.1(6) ? O6 Li1 O4 4 4 145.1(8) ? O2 Li1 O4 4 4 63.3(5) ? O10 Li1 P1 6_566 4 117.3(7) ? O11 Li1 P1 . 4 105.2(7) ? O6 Li1 P1 4 4 111.7(7) ? O2 Li1 P1 4 4 31.9(3) ? O4 Li1 P1 4 4 33.5(2) ? O10 Li1 P2 6_566 6_566 26.5(3) ? O11 Li1 P2 . 6_566 121.9(7) ? O6 Li1 P2 4 6_566 91.7(6) ? O2 Li1 P2 4 6_566 100.8(6) ? O4 Li1 P2 4 6_566 100.6(5) ? P1 Li1 P2 4 6_566 111.3(5) ? O10 Li1 P3 6_566 4 102.0(7) ? O11 Li1 P3 . 4 92.6(6) ? O6 Li1 P3 4 4 25.9(3) ? O2 Li1 P3 4 4 107.6(6) ? O4 Li1 P3 4 4 164.8(7) ? P1 Li1 P3 4 4 133.9(6) ? P2 Li1 P3 6_566 4 93.0(5) ? O10 Li1 P2 6_566 . 120.7(7) ? O11 Li1 P2 . . 24.5(3) ? O6 Li1 P2 4 . 100.4(6) ? O2 Li1 P2 4 . 112.6(7) ? O4 Li1 P2 4 . 87.7(5) ? P1 Li1 P2 4 . 94.1(5) ? P2 Li1 P2 6_566 . 145.5(6) ? P3 Li1 P2 4 . 84.9(4) ? O10 Li1 Ba1 6_566 7_556 51.3(4) ? O11 Li1 Ba1 . 7_556 45.3(4) ? O6 Li1 Ba1 4 7_556 130.1(7) ? O2 Li1 Ba1 4 7_556 147.2(7) ? O4 Li1 Ba1 4 7_556 84.6(4) ? P1 Li1 Ba1 4 7_556 117.6(5) ? P2 Li1 Ba1 6_566 7_556 77.6(4) ? P3 Li1 Ba1 4 7_556 105.2(4) ? P2 Li1 Ba1 . 7_556 69.9(3) ? O10 Li1 Ba1 6_566 4 160.8(8) ? O11 Li1 Ba1 . 4 99.5(6) ? O6 Li1 Ba1 4 4 52.4(4) ? O2 Li1 Ba1 4 4 54.1(4) ? O4 Li1 Ba1 4 4 98.6(5) ? P1 Li1 Ba1 4 4 68.7(3) ? P2 Li1 Ba1 6_566 4 135.0(5) ? P3 Li1 Ba1 4 4 66.6(3) ? P2 Li1 Ba1 . 4 75.1(3) ? Ba1 Li1 Ba1 7_556 4 144.7(5) ? O10 Li1 Ba1 6_566 6_566 97.0(6) ? O11 Li1 Ba1 . 6_566 161.3(7) ? O6 Li1 Ba1 4 6_566 47.8(4) ? O2 Li1 Ba1 4 6_566 49.0(4) ? O4 Li1 Ba1 4 6_566 106.2(5) ? P1 Li1 Ba1 4 6_566 80.1(4) ? P2 Li1 Ba1 6_566 6_566 70.5(3) ? P3 Li1 Ba1 4 6_566 71.8(3) ? P2 Li1 Ba1 . 6_566 139.4(5) ? Ba1 Li1 Ba1 7_556 6_566 147.6(5) ? Ba1 Li1 Ba1 4 6_566 65.2(3) ? O11 Ba1 O10 7_556 4_545 63.39(17) ? O11 Ba1 O6 7_556 7 134.01(19) ? O10 Ba1 O6 4_545 7 146.36(16) ? O11 Ba1 O2 7_556 7 132.42(18) ? O10 Ba1 O2 4_545 7 139.15(16) ? O6 Ba1 O2 7 7 57.36(17) ? O11 Ba1 O6 7_556 . 134.37(18) ? O10 Ba1 O6 4_545 . 78.33(16) ? O6 Ba1 O6 7 . 91.62(17) ? O2 Ba1 O6 7 . 66.10(17) ? O11 Ba1 O2 7_556 . 134.45(18) ? O10 Ba1 O2 4_545 . 82.53(16) ? O6 Ba1 O2 7 . 65.59(17) ? O2 Ba1 O2 7 . 93.13(16) ? O6 Ba1 O2 . . 56.01(17) ? O11 Ba1 O12 7_556 . 71.31(17) ? O10 Ba1 O12 4_545 . 131.43(17) ? O6 Ba1 O12 7 . 79.70(17) ? O2 Ba1 O12 7 . 66.50(17) ? O6 Ba1 O12 . . 128.26(16) ? O2 Ba1 O12 . . 145.29(16) ? O11 Ba1 O13 7_556 . 66.89(18) ? O10 Ba1 O13 4_545 . 91.76(16) ? O6 Ba1 O13 7 . 120.86(16) ? O2 Ba1 O13 7 . 70.77(17) ? O6 Ba1 O13 . . 91.80(16) ? O2 Ba1 O13 . . 147.81(17) ? O12 Ba1 O13 . . 53.47(16) ? O11 Ba1 O14 7_556 7_556 62.45(17) ? O10 Ba1 O14 4_545 7_556 89.99(16) ? O6 Ba1 O14 7 7_556 79.98(16) ? O2 Ba1 O14 7 7_556 130.75(16) ? O6 Ba1 O14 . 7_556 144.94(16) ? O2 Ba1 O14 . 7_556 89.98(17) ? O12 Ba1 O14 . 7_556 83.95(16) ? O13 Ba1 O14 . 7_556 121.80(16) ? O11 Ba1 O3 7_556 . 87.93(17) ? O10 Ba1 O3 4_545 . 60.45(15) ? O6 Ba1 O3 7 . 88.87(16) ? O2 Ba1 O3 7 . 138.42(17) ? O6 Ba1 O3 . . 94.29(16) ? O2 Ba1 O3 . . 47.70(16) ? O12 Ba1 O3 . . 135.81(16) ? O13 Ba1 O3 . . 149.46(16) ? O14 Ba1 O3 7_556 . 51.94(16) ? O11 Ba1 O8 7_556 . 91.87(17) ? O10 Ba1 O8 4_545 . 62.95(15) ? O6 Ba1 O8 7 . 129.91(17) ? O2 Ba1 O8 7 . 77.83(16) ? O6 Ba1 O8 . . 46.77(16) ? O2 Ba1 O8 . . 98.80(16) ? O12 Ba1 O8 . . 103.50(15) ? O13 Ba1 O8 . . 51.45(15) ? O14 Ba1 O8 7_556 . 149.83(15) ? O3 Ba1 O8 . . 116.09(15) ? O11 Ba1 Li1 7_556 7_556 32.1(3) ? O10 Ba1 Li1 4_545 7_556 31.5(3) ? O6 Ba1 Li1 7 7_556 151.4(3) ? O2 Ba1 Li1 7 7_556 149.8(3) ? O6 Ba1 Li1 . 7_556 107.9(3) ? O2 Ba1 Li1 . 7_556 107.9(3) ? O12 Ba1 Li1 . 7_556 102.6(3) ? O13 Ba1 Li1 . 7_556 80.2(3) ? O14 Ba1 Li1 7_556 7_556 72.1(3) ? O3 Ba1 Li1 . 7_556 69.5(3) ? O8 Ba1 Li1 . 7_556 77.8(3) ? O14 Sb1 O14 7_556 8_455 99.8(3) y O14 Sb1 O3 7_556 . 87.4(2) y O14 Sb1 O3 8_455 . 97.2(2) y O14 Sb1 O3 7_556 2 97.2(2) y O14 Sb1 O3 8_455 2 87.4(2) y O3 Sb1 O3 . 2 172.9(3) y O14 Sb1 O4 7_556 5 174.3(2) y O14 Sb1 O4 8_455 5 84.8(2) y O3 Sb1 O4 . 5 88.7(2) y O3 Sb1 O4 2 5 86.3(2) y O14 Sb1 O4 7_556 6_556 84.8(2) y O14 Sb1 O4 8_455 6_556 174.3(2) y O3 Sb1 O4 . 6_556 86.3(2) y O3 Sb1 O4 2 6_556 88.7(2) y O4 Sb1 O4 5 6_556 90.8(3) y O14 Sb2 O13 . . 176.1(2) y O14 Sb2 O9 . 7_556 86.1(2) y O13 Sb2 O9 . 7_556 96.0(3) y O14 Sb2 O1 . 8_556 91.7(2) y O13 Sb2 O1 . 8_556 86.3(3) y O9 Sb2 O1 7_556 8_556 176.8(2) y O14 Sb2 O5 . 2_655 84.1(2) y O13 Sb2 O5 . 2_655 92.6(2) y O9 Sb2 O5 7_556 2_655 91.3(2) y O1 Sb2 O5 8_556 2_655 90.8(2) y O14 Sb2 O12 . . 97.0(2) y O13 Sb2 O12 . . 86.3(2) y O9 Sb2 O12 7_556 . 89.9(2) y O1 Sb2 O12 8_556 . 88.0(2) y O5 Sb2 O12 2_655 . 178.4(3) y O14 Sb2 Ba1 . . 138.78(17) y O13 Sb2 Ba1 . . 44.99(17) y O9 Sb2 Ba1 7_556 . 81.89(18) y O1 Sb2 Ba1 8_556 . 98.29(18) y O5 Sb2 Ba1 2_655 . 135.23(17) y O12 Sb2 Ba1 . . 44.03(17) y O13 Sb3 O13 . 2_655 98.5(4) y O13 Sb3 O8 . . 89.1(3) y O13 Sb3 O8 2_655 . 96.6(2) y O13 Sb3 O8 . 2_655 96.6(2) y O13 Sb3 O8 2_655 2_655 89.1(3) y O8 Sb3 O8 . 2_655 171.3(4) y O13 Sb3 O7 . 6_556 86.3(3) y O13 Sb3 O7 2_655 6_556 175.0(2) y O8 Sb3 O7 . 6_556 84.9(2) y O8 Sb3 O7 2_655 6_556 88.9(3) y O13 Sb3 O7 . 5_655 175.0(2) y O13 Sb3 O7 2_655 5_655 86.3(3) y O8 Sb3 O7 . 5_655 88.9(3) y O8 Sb3 O7 2_655 5_655 84.9(2) y O7 Sb3 O7 6_556 5_655 88.9(4) y O2 P1 O1 . . 117.6(3) y O2 P1 O4 . . 107.6(3) y O1 P1 O4 . . 106.4(3) y O2 P1 O3 . . 106.4(4) y O1 P1 O3 . . 108.6(3) y O4 P1 O3 . . 110.2(3) y O2 P1 Li1 . 4_545 49.3(4) ? O1 P1 Li1 . 4_545 149.0(4) ? O4 P1 Li1 . 4_545 63.0(4) ? O3 P1 Li1 . 4_545 102.4(4) ? O2 P1 Ba1 . . 49.3(3) ? O1 P1 Ba1 . . 131.1(2) ? O4 P1 Ba1 . . 122.6(2) ? O3 P1 Ba1 . . 57.1(2) ? Li1 P1 Ba1 4_545 . 66.4(3) ? O10 P2 O11 . . 114.4(3) y O10 P2 O9 . . 108.0(3) y O11 P2 O9 . . 111.0(4) y O10 P2 O12 . . 109.8(3) y O11 P2 O12 . . 111.0(3) y O9 P2 O12 . . 101.8(3) y O10 P2 Li1 . 6_565 34.2(4) ? O11 P2 Li1 . 6_565 148.0(4) ? O9 P2 Li1 . 6_565 91.7(4) ? O12 P2 Li1 . 6_565 84.7(4) ? O10 P2 Li1 . . 82.1(4) ? O11 P2 Li1 . . 32.5(4) ? O9 P2 Li1 . . 122.5(4) ? O12 P2 Li1 . . 128.4(4) ? Li1 P2 Li1 6_565 . 116.1(2) ? O6 P3 O7 . . 109.8(3) ? O6 P3 O5 . . 111.5(3) ? O7 P3 O5 . . 109.2(3) ? O6 P3 O8 . . 107.3(4) ? O7 P3 O8 . . 110.1(4) ? O5 P3 O8 . . 109.0(3) ? O6 P3 Li1 . 4_545 35.6(4) ? O7 P3 Li1 . 4_545 79.0(4) ? O5 P3 Li1 . 4_545 141.3(4) ? O8 P3 Li1 . 4_545 102.7(4) ? O6 P3 Ba1 . . 47.1(3) ? O7 P3 Ba1 . . 138.5(2) ? O5 P3 Ba1 . . 111.6(3) ? O8 P3 Ba1 . . 62.7(2) ? Li1 P3 Ba1 4_545 . 64.7(3) ? P1 O1 Sb2 . 8_455 133.4(4) ? P1 O2 Li1 . 4_545 98.8(5) ? P1 O2 Ba1 . 7 158.6(4) ? Li1 O2 Ba1 4_545 7 96.5(5) ? P1 O2 Ba1 . . 108.0(3) ? Li1 O2 Ba1 4_545 . 89.6(5) ? Ba1 O2 Ba1 7 . 86.87(16) ? P1 O3 Sb1 . . 136.7(4) ? P1 O3 Ba1 . . 97.9(3) ? Sb1 O3 Ba1 . . 107.6(2) ? P1 O4 Sb1 . 5 141.6(4) ? P1 O4 Li1 . 4_545 83.6(4) ? Sb1 O4 Li1 5 4_545 134.8(5) ? P3 O5 Sb2 . 2_655 143.8(4) ? P3 O6 Li1 . 4_545 118.5(6) ? P3 O6 Ba1 . 7 133.8(3) ? Li1 O6 Ba1 4_545 7 100.8(5) ? P3 O6 Ba1 . . 110.5(3) ? Li1 O6 Ba1 4_545 . 94.3(5) ? Ba1 O6 Ba1 7 . 88.38(17) ? P3 O7 Sb3 . 5_655 151.9(4) ? P3 O8 Sb3 . . 138.9(4) ? P3 O8 Ba1 . . 92.1(3) ? Sb3 O8 Ba1 . . 103.9(2) ? P2 O9 Sb2 . 7_556 132.2(4) ? P2 O10 Li1 . 6_565 119.3(6) ? P2 O10 Ba1 . 4 142.8(3) ? Li1 O10 Ba1 6_565 4 97.2(5) ? P2 O11 Li1 . . 123.0(6) ? P2 O11 Ba1 . 7_556 134.4(3) ? Li1 O11 Ba1 . 7_556 102.6(5) ? P2 O12 Sb2 . . 137.1(4) ? P2 O12 Ba1 . . 113.8(3) ? Sb2 O12 Ba1 . . 108.3(2) ? Sb3 O13 Sb2 . . 137.7(3) ? Sb3 O13 Ba1 . . 113.8(2) ? Sb2 O13 Ba1 . . 107.8(2) ? Sb1 O14 Sb2 7_556 . 133.4(3) ? Sb1 O14 Ba1 7_556 7_556 111.3(2) ? Sb2 O14 Ba1 . 7_556 114.9(2) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Li1 O10 6_566 1.865(18) y Li1 O11 . 1.926(17) y Li1 O6 4 1.990(17) y Li1 O2 4 2.136(17) y Li1 O4 4 2.495(17) y Li1 P1 4 2.783(16) y Li1 P2 6_566 2.893(16) y Li1 P3 4 3.002(16) y Li1 P2 . 3.008(16) y Li1 Ba1 7_556 3.540(16) y Li1 Ba1 4 3.611(16) y Li1 Ba1 6_566 3.747(15) y Ba1 O11 7_556 2.580(6) y Ba1 O10 4_545 2.785(6) y Ba1 O6 7 2.825(6) y Ba1 O2 7 2.846(6) y Ba1 O6 . 2.868(7) y Ba1 O2 . 2.926(6) y Ba1 O12 . 2.967(6) y Ba1 O13 . 3.009(6) y Ba1 O14 7_556 3.038(6) y Ba1 O3 . 3.112(6) y Ba1 O8 . 3.261(6) y Sb1 O14 7_556 1.935(6) y Sb1 O14 8_455 1.935(6) y Sb1 O3 . 1.966(6) y Sb1 O3 2 1.966(6) y Sb1 O4 5 1.975(6) y Sb1 O4 6_556 1.975(6) y Sb2 O14 . 1.943(6) y Sb2 O13 . 1.949(6) y Sb2 O9 7_556 1.949(6) y Sb2 O1 8_556 1.972(6) y Sb2 O5 2_655 1.980(6) y Sb2 O12 . 1.982(6) y Sb3 O13 . 1.939(6) y Sb3 O13 2_655 1.939(6) y Sb3 O8 . 1.954(6) y Sb3 O8 2_655 1.954(6) y Sb3 O7 6_556 1.961(6) y Sb3 O7 5_655 1.961(6) y P1 O2 . 1.489(6) y P1 O1 . 1.533(6) y P1 O4 . 1.544(6) y P1 O3 . 1.567(6) y P2 O10 . 1.480(6) y P2 O11 . 1.489(6) y P2 O9 . 1.580(6) y P2 O12 . 1.593(6) y P3 O6 . 1.492(6) y P3 O7 . 1.530(6) y P3 O5 . 1.530(6) y P3 O8 . 1.561(6) y _cod_database_fobs_code 2021741