#------------------------------------------------------------------------------ #$Date: 2023-04-28 12:13:01 +0300 (Fri, 28 Apr 2023) $ #$Revision: 282902 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/40/4004098.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4004098 loop_ _publ_author_name 'Chen, Pengyun' 'Zhou, Yuqiao' 'He, Jin' 'Jiang, Wei' 'Li, Junhao' 'Ni, Haiyong' 'Zhang, Qiuhong' 'Lin, Litian' _publ_section_title ; On the Crystal Chemistry of RE2Si2O7: Revisited Structures, Group--Subgroup Relationship, and Insights of Ce3+-Activated Radioluminescence ; _journal_issue 6 _journal_name_full 'Chemistry of Materials' _journal_page_first 2635 _journal_page_last 2646 _journal_paper_doi 10.1021/acs.chemmater.3c00245 _journal_volume 35 _journal_year 2023 _chemical_formula_sum 'La2 O7 Si2' _chemical_formula_weight 446.00 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens . _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 90.515(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.41340(10) _cell_length_b 8.7990(3) _cell_length_c 13.1858(4) _cell_measurement_reflns_used 4777 _cell_measurement_temperature 300(2) _cell_measurement_theta_max 31.0590 _cell_measurement_theta_min 2.7630 _cell_volume 628.05(3) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 300(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.842 _diffrn_measurement_device_type 'XtaLAB Synergy R, DW system, HyPix' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0500 _diffrn_reflns_av_unetI/netI 0.0373 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.842 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 8152 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.842 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.646 _diffrn_reflns_theta_min 2.783 _exptl_absorpt_coefficient_mu 13.787 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.68949 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details multi-scan _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 4.717 _exptl_crystal_description plate _exptl_crystal_F_000 792 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.650 _refine_diff_density_min -1.277 _refine_diff_density_rms 0.296 _refine_ls_extinction_coef 0.0029(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 101 _refine_ls_number_reflns 1635 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.065 _refine_ls_R_factor_all 0.0289 _refine_ls_R_factor_gt 0.0257 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+1.1416P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0567 _refine_ls_wR_factor_ref 0.0581 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1487 _reflns_number_total 1635 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file G-La2Si2O7-P21-n.cif _cod_data_source_block G-La2Si2O7 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 4004098 _shelx_shelxl_version_number 2018/3 _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_res_file ; TITL exp_1939_a.res in P2(1)/n exp_1939_a.res created by SHELXL-2018/3 at 12:20:56 on 12-Aug-2022 REM Old TITL exp_1939 in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.033, Rweak 0.002, Alpha 0.012 REM 0.870 for 93 systematic absences, Orientation as input REM Formula found by SHELXT: O7 Si2 La2 CELL 0.71073 5.4134 8.7990 13.1858 90.000 90.515 90.000 ZERR 4.000 0.0001 0.0003 0.0004 0.000 0.002 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC O SI LA UNIT 28.00 8.00 8.00 TEMP 27 L.S. 10 BOND LIST 4 acta FMAP 2 PLAN 20 WGHT 0.024500 1.141600 EXTI 0.002918 FVAR 0.29029 LA1 3 0.754578 0.688449 0.732763 11.00000 0.00759 0.00779 = 0.00566 -0.00099 0.00047 0.00071 LA2 3 0.255284 0.889849 0.910760 11.00000 0.00902 0.00701 = 0.00562 -0.00042 0.00068 0.00024 SI1 2 0.237831 0.741338 0.528535 11.00000 0.00693 0.00836 = 0.00376 -0.00069 0.00027 -0.00071 SI2 2 0.264699 -0.010930 0.679421 11.00000 0.00761 0.00542 = 0.00511 -0.00035 0.00010 0.00001 O1 1 0.694984 0.769958 0.907896 11.00000 0.02341 0.01877 = 0.00565 0.00115 0.00270 0.00572 O2 1 0.238449 0.916615 0.566025 11.00000 0.01733 0.00879 = 0.00638 0.00081 -0.00100 -0.00001 O3 1 0.488517 0.651607 0.563593 11.00000 0.00939 0.01576 = 0.01158 -0.00216 0.00147 0.00198 O4 1 1.009971 0.644057 0.577433 11.00000 0.01019 0.01283 = 0.00662 0.00138 0.00183 0.00014 O5 1 0.325967 0.167096 0.674162 11.00000 0.01988 0.00743 = 0.02051 0.00404 -0.00391 -0.00047 O6 1 0.495367 0.916613 0.742155 11.00000 0.00758 0.01237 = 0.00910 -0.00090 0.00101 0.00176 O7 1 0.016184 0.958534 0.744626 11.00000 0.00818 0.01667 = 0.00857 0.00235 0.00265 0.00194 HKLF 4 REM exp_1939_a.res in P2(1)/n REM wR2 = 0.0581, GooF = S = 1.065, Restrained GooF = 1.065 for all data REM R1 = 0.0257 for 1487 Fo > 4sig(Fo) and 0.0289 for all 1635 data REM 101 parameters refined using 0 restraints END WGHT 0.0245 1.1416 REM Highest difference peak 1.650, deepest hole -1.277, 1-sigma level 0.296 Q1 1 0.0879 0.8920 0.9184 11.00000 0.05 1.65 Q2 1 0.7398 0.6859 0.6769 11.00000 0.05 1.60 Q3 1 0.6104 0.6853 0.7435 11.00000 0.05 1.48 Q4 1 0.2476 0.8822 0.8456 11.00000 0.05 1.43 Q5 1 0.4206 0.8955 0.9054 11.00000 0.05 1.37 Q6 1 0.7612 0.6942 0.7932 11.00000 0.05 1.33 Q7 1 0.2548 0.9006 0.9748 11.00000 0.05 1.22 Q8 1 0.9251 0.6848 0.7219 11.00000 0.05 1.11 Q9 1 0.8500 0.6688 0.7361 11.00000 0.05 1.09 Q10 1 0.4845 0.5961 0.5015 11.00000 0.05 0.82 Q11 1 0.9271 0.8297 0.9024 11.00000 0.05 0.82 Q12 1 0.8281 0.7308 0.7410 11.00000 0.05 0.81 Q13 1 0.8376 0.7566 0.9174 11.00000 0.05 0.81 Q14 1 0.0213 0.9383 0.8030 11.00000 0.05 0.81 Q15 1 0.2036 0.1629 0.6805 11.00000 0.05 0.80 Q16 1 0.0194 0.9847 0.6772 11.00000 0.05 0.80 Q17 1 0.5571 0.8243 0.9110 11.00000 0.05 0.79 Q18 1 0.3938 0.0410 0.7354 11.00000 0.05 0.79 Q19 1 0.0682 1.1113 0.7729 11.00000 0.05 0.78 Q20 1 1.0224 0.5501 0.5035 11.00000 0.05 0.78 ; _shelx_res_checksum 68710 _shelx_hkl_file ; 0 0 -2 1067.47 49.08 0 0 2 999.31 48.81 0 0 3 0.55 1.75 0 0 -3 2.75 1.90 0 0 -4 807.75 40.73 0 0 4 722.27 40.24 0 0 5 3.66 2.80 0 0 6 8902.75 394.67 0 0 -6 8638.72 389.30 0 0 -7 3.02 1.85 0 0 7 2.56 3.34 0 0 8 10.31 4.33 0 0 -8 13.01 3.26 0 0 -9 0.78 1.91 0 0 9 1.67 2.67 0 0 -10 32.46 5.70 0 0 10 26.01 7.39 0 0 -11 2.32 2.61 0 0 11 -2.03 2.65 0 0 -12 3956.06 189.15 0 0 -13 1.21 2.73 0 0 -14 180.32 16.15 0 0 -15 1.15 3.17 0 0 -15 1.26 3.07 0 0 -16 750.18 42.73 0 0 -16 676.07 42.51 0 0 -17 1.33 2.75 0 0 -17 1.38 2.85 0 0 -18 291.52 23.63 0 -1 0 0.68 1.78 0 1 -1 1474.65 73.36 0 -1 -1 1501.88 73.20 0 -1 -1 1562.10 71.20 0 -1 -1 1510.24 70.33 0 -1 2 278.84 13.72 0 1 -2 295.01 18.04 0 -1 2 259.60 13.11 0 -1 -2 281.22 17.81 0 -1 -2 271.20 15.39 0 -1 3 52.38 4.18 0 1 -3 52.41 6.63 0 1 3 48.18 6.49 0 -1 -3 45.27 6.07 0 -1 3 59.53 6.44 0 1 -4 671.49 35.36 0 -1 4 688.16 34.39 0 -1 4 602.91 31.80 0 -1 -4 652.53 35.93 0 1 4 717.57 36.12 0 -1 -4 667.31 34.66 0 -1 5 1832.40 82.65 0 1 -5 1757.33 83.91 0 -1 -5 1892.87 83.36 0 1 -5 1648.11 81.03 0 -1 5 1691.71 81.33 0 1 5 1911.95 84.68 0 -1 -5 1662.43 86.44 0 -1 5 1777.06 86.11 0 -1 6 2462.02 110.48 0 -1 -6 2309.58 117.82 0 -1 -6 2491.48 110.84 0 1 6 2677.05 114.42 0 1 -6 2434.31 112.02 0 1 -6 2457.06 113.13 0 -1 6 2229.61 111.65 0 -1 6 2450.21 117.62 0 -1 -7 1310.11 58.48 0 1 -7 1156.93 56.77 0 -1 7 1239.96 63.42 0 -1 -7 1064.12 62.65 0 -1 7 1093.81 56.49 0 -1 -8 12.08 5.07 0 -1 8 21.36 5.92 0 -1 -8 16.95 3.73 0 1 -8 17.22 3.60 0 -1 -9 872.30 43.23 0 1 -9 800.58 41.46 0 -1 9 820.05 49.20 0 1 -10 2714.49 131.06 0 -1 -10 3032.47 133.29 0 -1 10 2601.36 139.32 0 -1 11 85.51 13.43 0 1 -11 83.89 9.32 0 -1 -11 102.13 10.60 0 -1 -12 1706.58 83.47 0 -1 12 1464.03 90.34 0 1 -12 1691.97 81.36 0 1 -12 1660.87 82.16 0 1 -13 753.84 42.05 0 1 -13 728.49 41.14 0 -1 13 710.33 50.79 0 -1 -13 737.79 42.89 0 -1 -14 108.74 12.98 0 1 -14 117.98 12.41 0 1 -14 125.14 12.35 0 1 -15 374.50 25.98 0 1 -15 335.22 25.90 0 -1 -16 960.88 55.20 0 1 -16 956.46 52.54 0 1 -16 931.83 53.41 0 1 -17 380.36 27.34 0 1 -17 357.76 25.56 0 -1 -17 357.59 27.17 0 1 -18 1187.50 62.60 0 1 -18 1111.34 63.39 0 -2 0 1061.11 61.50 0 2 0 1233.94 63.75 0 -2 -1 54.06 9.17 0 2 -1 62.52 9.96 0 -2 -2 161.25 16.26 0 2 -2 163.56 16.46 0 2 2 154.18 13.25 0 -2 2 158.97 8.34 0 -2 -2 140.95 12.60 0 -2 -2 162.56 12.58 0 2 3 4914.09 218.41 0 -2 -3 4731.51 219.43 0 -2 -3 5117.31 218.24 0 2 -3 4902.68 224.97 0 2 3 4924.26 225.27 0 -2 3 4799.81 223.73 0 -2 -3 5099.93 224.32 0 -2 3 4751.65 212.83 0 2 -3 4657.31 212.65 0 -2 -4 1202.09 60.91 0 -2 4 1275.93 65.62 0 2 -4 1177.41 55.84 0 2 -4 1220.23 66.94 0 2 4 1302.47 67.45 0 -2 -4 1190.88 65.14 0 -2 4 1251.18 57.28 0 -2 -5 65.53 8.99 0 -2 5 63.79 8.94 0 2 -5 41.18 8.21 0 -2 5 49.85 5.15 0 -2 -5 60.96 7.62 0 2 -5 54.65 4.51 0 2 5 50.07 9.21 0 -2 -6 338.16 23.56 0 -2 6 324.65 18.97 0 -2 6 344.07 23.31 0 2 6 305.65 24.70 0 2 -6 293.71 23.97 0 2 -6 328.00 17.39 0 -2 -6 283.79 21.84 0 2 -7 307.09 17.50 0 2 -7 272.57 23.29 0 -2 7 335.37 19.24 0 -2 7 344.77 22.41 0 -2 -7 345.75 23.08 0 -2 7 286.31 19.87 0 -2 -7 302.25 22.33 0 2 7 309.25 24.01 0 2 -8 533.84 29.09 0 2 8 507.58 34.13 0 2 -8 551.21 27.97 0 -2 8 540.87 29.45 0 -2 8 500.87 29.03 0 2 -8 503.99 33.57 0 -2 -8 510.23 33.70 0 -2 -8 525.51 29.73 0 2 9 2200.07 102.69 0 2 -9 2115.76 98.26 0 -2 9 2207.50 96.01 0 -2 9 1840.31 97.59 0 -2 -9 2104.39 96.54 0 -2 -9 1830.43 102.84 0 2 -9 2073.12 96.72 0 2 -10 229.67 15.28 0 -2 -10 254.01 18.13 0 -2 -10 184.86 18.99 0 2 -10 250.20 16.82 0 -2 10 207.07 15.98 0 -2 -11 22.41 5.19 0 -2 -11 14.78 6.31 0 2 -11 22.47 4.77 0 2 -11 20.80 4.12 0 -2 -12 50.05 8.08 0 -2 -12 43.79 9.26 0 2 -12 49.22 7.27 0 2 -12 56.96 6.90 0 2 -13 578.35 32.53 0 2 -13 611.41 34.59 0 -2 -13 574.85 35.57 0 2 -14 2.81 2.11 0 -2 -14 -1.32 2.43 0 -2 -14 -1.92 4.34 0 -2 -15 427.35 29.15 0 2 -15 379.28 25.49 0 -2 -16 151.64 16.41 0 2 -16 135.41 13.23 0 -2 -17 10.99 6.41 0 2 -17 2.24 2.74 0 2 -18 17.58 5.01 0 3 0 2.17 5.29 0 -3 0 1.99 4.86 0 3 -1 2082.70 106.21 0 -3 -1 2142.77 104.93 0 -3 -2 989.25 62.91 0 3 2 1088.37 58.19 0 3 -2 966.78 63.83 0 3 2 1169.17 60.60 0 -3 -3 335.20 24.38 0 3 3 357.82 30.39 0 -3 -3 307.75 27.48 0 -3 3 323.26 16.72 0 3 -3 340.19 29.91 0 -3 3 344.96 28.88 0 3 3 348.54 23.80 0 -3 4 452.67 22.38 0 -3 -4 413.04 29.44 0 -3 -4 436.05 34.04 0 -3 -4 427.70 29.03 0 3 4 489.27 29.54 0 3 4 411.52 34.98 0 3 -4 465.94 36.56 0 -3 4 461.38 34.18 0 -3 -5 6.70 3.71 0 -3 -5 9.16 5.34 0 3 5 2.24 4.62 0 3 -5 4.40 4.97 0 -3 5 3.12 1.59 0 -3 -5 -1.10 2.88 0 -3 5 -1.78 4.03 0 -3 6 22.06 3.80 0 3 -6 25.94 8.50 0 3 -6 21.73 2.82 0 3 6 22.13 7.69 0 -3 -6 23.07 5.80 0 -3 -6 17.78 6.41 0 -3 -6 16.19 5.35 0 -3 6 13.70 5.98 0 3 -7 2499.07 129.00 0 -3 -7 2381.74 124.94 0 3 7 2502.52 129.86 0 -3 7 2538.89 125.07 0 -3 -7 2364.32 120.31 0 3 -7 2325.43 112.92 0 3 -8 901.12 44.33 0 -3 -8 823.55 50.73 0 -3 -8 959.54 55.37 0 -3 8 939.87 47.20 0 3 8 1049.13 60.14 0 -3 8 882.53 53.19 0 3 -8 844.74 56.26 0 -3 -9 781.54 45.14 0 -3 9 835.71 45.06 0 3 -9 745.24 50.59 0 3 -9 764.10 39.44 0 -3 9 809.92 42.25 0 -3 -9 708.24 45.64 0 3 -10 28.62 4.24 0 -3 10 34.39 5.96 0 -3 -10 28.45 5.85 0 3 -10 31.57 8.49 0 -3 10 26.02 5.20 0 3 10 36.42 9.42 0 -3 -10 31.05 7.20 0 3 -11 52.05 5.97 0 -3 11 52.56 6.45 0 -3 11 36.48 6.38 0 -3 -11 38.26 5.93 0 -3 -11 29.65 7.57 0 -3 11 46.68 10.75 0 -3 -12 71.92 11.33 0 -3 -12 51.04 4.80 0 -3 -12 53.54 12.11 0 -3 12 70.20 12.37 0 -3 -12 47.71 4.82 0 3 -12 58.36 6.78 0 -3 -12 82.55 10.19 0 -3 -13 1312.91 65.11 0 -3 -13 1264.09 75.54 0 3 -13 1233.24 59.58 0 -3 -14 1498.43 72.63 0 3 -14 1339.32 66.25 0 -3 -15 1084.70 59.11 0 3 -15 987.53 53.34 0 -3 -16 6.15 4.26 0 3 -16 7.02 3.08 0 3 -17 178.51 15.57 0 3 -18 71.57 9.52 0 -4 0 1265.52 77.85 0 4 0 1258.50 80.26 0 4 1 5698.39 259.01 0 -4 -1 5816.49 266.50 0 4 -1 5873.76 271.32 0 4 2 524.50 36.37 0 4 -2 497.60 43.52 0 -4 -2 556.21 42.55 0 4 2 510.64 37.45 0 4 3 963.39 54.23 0 -4 -3 773.09 57.52 0 4 3 886.04 54.48 0 4 -3 902.92 63.77 0 -4 3 948.09 60.60 0 4 3 902.71 63.20 0 -4 4 1094.95 67.74 0 4 -4 1073.99 48.93 0 4 4 1123.96 60.98 0 -4 4 1045.62 50.14 0 4 -4 1101.03 71.81 0 -4 -4 1008.01 66.83 0 4 4 1046.20 71.42 0 4 -5 2945.62 152.19 0 -4 5 2774.05 127.10 0 4 5 2993.01 138.55 0 4 5 2869.99 152.27 0 -4 5 2887.16 146.54 0 -4 -5 2618.99 138.55 0 -4 -5 2862.47 146.85 0 4 -6 2389.55 136.17 0 -4 -6 2394.46 124.13 0 -4 6 2655.94 117.92 0 -4 6 2466.36 132.44 0 -4 -6 2393.72 125.96 0 -4 -6 2512.02 133.36 0 4 6 2735.60 140.03 0 -4 -7 1221.76 67.64 0 4 7 1262.77 79.80 0 -4 7 1233.42 73.80 0 -4 -7 1254.31 74.85 0 4 -7 1200.44 78.46 0 -4 -7 1201.96 69.81 0 -4 7 1270.92 61.51 0 -4 -8 82.74 13.07 0 -4 8 82.47 13.88 0 -4 -8 97.51 15.05 0 4 -8 56.25 13.44 0 -4 -8 90.27 13.47 0 -4 8 80.07 8.65 0 -4 -8 78.29 11.29 0 4 8 79.01 16.34 0 -4 9 70.19 12.90 0 -4 -9 70.20 11.91 0 4 9 78.21 15.80 0 -4 -9 76.58 13.75 0 4 -9 86.70 7.18 0 -4 -9 93.62 12.32 0 -4 9 99.61 10.03 0 -4 9 75.30 11.91 0 -4 -9 110.13 15.09 0 4 -9 96.31 16.94 0 -4 -10 387.80 29.56 0 -4 10 417.55 29.74 0 4 10 454.37 38.86 0 -4 -10 380.64 29.02 0 4 -10 382.87 36.16 0 -4 -10 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3 6 375.34 31.66 1 -3 6 366.45 19.53 -1 3 -6 352.11 33.58 -1 3 -7 72.62 5.18 1 -3 7 66.17 6.49 -1 -3 -7 67.88 10.25 1 3 7 94.41 15.14 -1 3 -7 70.53 14.93 1 -3 7 70.88 13.15 -1 -3 -7 106.12 12.02 1 3 8 112.97 16.08 1 -3 8 80.24 13.96 -1 -3 -8 102.00 12.10 -1 -3 -8 108.08 13.14 -1 3 -8 85.75 6.50 1 -3 8 98.50 8.37 -1 3 -9 30.38 3.62 -1 -3 -9 19.05 6.10 1 -3 9 31.69 4.62 1 -3 9 27.66 7.82 1 3 9 32.20 8.71 -1 -3 -9 23.29 3.91 -1 -3 -9 34.52 6.93 -1 -3 -10 1707.72 91.74 -1 3 -10 1773.69 78.95 -1 -3 -10 1514.29 79.32 1 -3 10 1668.28 81.00 1 3 10 1927.04 95.22 -1 -3 -10 1631.52 78.94 1 -3 10 1830.56 90.83 -1 -3 -10 1783.89 85.13 1 -3 11 1566.91 86.07 -1 -3 -11 1509.30 74.83 1 -3 11 1629.30 75.65 -1 -3 -11 1430.04 72.17 -1 -3 -11 1345.65 71.02 -1 3 -11 1598.18 71.55 1 -3 11 1551.47 79.18 1 3 11 1608.42 84.87 -1 3 -12 1172.65 55.10 1 -3 12 1114.56 68.98 1 -3 12 1105.50 54.93 1 3 12 1295.93 65.13 -1 -3 -12 1053.07 55.32 -1 -3 -12 992.37 54.17 -1 -3 -12 1164.66 54.92 1 -3 12 1143.66 54.67 -1 3 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-6 -1 1 164.35 16.33 -6 -1 1 129.93 11.42 6 -1 -1 138.89 26.21 6 1 0 7.04 9.74 6 -1 0 11.50 11.19 6 1 0 4.77 7.64 -6 1 0 16.20 3.97 -6 1 0 11.36 5.26 -6 -1 0 13.97 3.69 6 -1 0 4.59 8.48 -6 1 -1 235.27 17.13 6 1 1 210.47 28.45 -6 -1 -1 246.78 18.21 6 -1 1 221.29 30.05 -6 1 -1 251.51 21.22 -6 -1 -1 255.76 16.49 6 -1 1 230.10 33.22 -6 1 -2 176.04 13.42 6 1 2 151.00 23.62 -6 -1 -2 153.23 13.66 6 1 2 140.32 26.90 6 -1 2 190.60 27.19 -6 1 -2 159.35 16.22 -6 -1 -2 170.54 12.15 6 -1 2 213.24 31.60 6 -1 2 193.60 30.93 6 -1 3 9.15 10.34 6 1 3 4.64 8.55 6 1 3 6.33 8.25 -6 1 -3 5.29 2.52 -6 -1 -3 4.46 2.74 6 -1 3 3.62 5.79 -6 -1 -3 7.35 2.14 -6 1 -3 10.84 4.34 6 -1 3 4.51 8.32 6 1 3 3.83 9.34 -6 1 -4 422.89 26.04 -6 -1 -4 432.10 27.37 -6 -1 -4 491.12 23.65 -6 1 -4 450.64 30.65 6 1 4 371.74 45.18 6 -1 4 426.26 46.81 6 1 4 446.88 41.35 6 -1 4 484.22 44.67 6 1 4 444.84 44.83 6 -1 4 399.63 44.46 6 1 5 265.84 36.49 -6 1 -5 278.01 18.50 -6 -1 -5 308.55 19.89 -6 -1 -5 280.16 14.69 -6 1 -5 303.16 23.06 -6 -1 -5 250.35 22.17 6 -1 5 232.96 35.04 6 1 5 289.06 30.47 6 1 5 295.95 33.57 6 -1 5 281.34 35.83 6 1 6 169.37 30.38 6 1 6 141.84 22.55 -6 1 -6 233.08 15.41 -6 1 -6 220.34 19.32 -6 -1 -6 220.55 19.97 6 -1 6 205.91 31.97 -6 1 -7 239.93 15.86 -6 1 -7 249.83 20.34 6 -1 7 161.75 29.79 -6 -1 -7 198.94 19.41 6 1 7 232.65 34.05 6 -1 8 18.03 11.78 -6 1 -8 16.64 5.32 6 1 8 18.11 10.25 6 -1 9 98.80 22.42 6 1 9 121.54 24.67 6 1 10 818.60 69.03 6 -1 10 839.54 69.54 6 -1 11 34.98 14.57 6 1 11 17.61 9.99 6 -2 -11 4.56 5.94 6 2 -11 -4.80 8.86 6 -2 -10 92.49 21.61 6 2 -10 107.81 23.69 6 -2 -9 999.62 66.47 6 2 -9 1033.34 82.57 6 -2 -9 1085.06 81.95 6 -2 -8 175.70 21.45 6 -2 -8 145.31 27.52 6 2 -8 136.77 28.48 6 -2 -7 61.28 19.59 6 2 -7 50.89 18.33 6 -2 -6 170.14 28.90 6 2 -6 117.50 25.23 6 -2 -5 104.13 23.03 6 2 -5 81.82 21.47 -6 -2 4 817.47 45.90 6 -2 -4 742.42 66.94 -6 -2 3 2325.18 116.37 -6 -2 3 2309.15 111.60 6 2 -3 2314.67 144.25 6 -2 -3 2291.46 141.54 -6 -2 2 248.16 21.79 -6 -2 2 255.34 18.54 6 -2 -2 280.88 37.04 6 2 -2 231.35 35.84 -6 2 1 2.83 2.92 -6 -2 1 3.07 3.74 -6 -2 1 5.12 2.61 6 2 -1 -4.98 9.18 6 -2 -1 4.67 6.08 6 2 -1 -3.59 8.10 6 2 0 178.87 25.76 -6 2 0 191.60 14.58 -6 2 0 184.43 17.77 -6 -2 0 207.19 19.30 -6 -2 0 196.15 14.57 6 2 0 182.16 30.58 6 -2 0 162.58 28.02 6 -2 0 183.60 31.15 6 -2 1 60.76 18.47 6 2 1 95.31 18.57 -6 2 -1 78.93 8.62 -6 2 -1 92.14 11.82 -6 -2 -1 97.73 9.13 -6 -2 -1 79.79 11.56 6 -2 2 251.10 36.82 -6 2 -2 247.01 17.44 6 -2 2 244.65 32.56 -6 2 -2 310.96 22.84 -6 -2 -2 236.05 21.45 -6 -2 -2 288.10 18.07 6 2 2 257.74 30.24 6 -2 2 257.73 36.36 6 2 2 221.42 35.44 -6 2 -3 2348.60 114.06 -6 2 -3 2385.63 120.14 -6 -2 -3 2490.37 121.97 -6 -2 -3 2733.44 115.20 6 2 3 1931.69 141.08 6 2 3 2475.13 134.91 6 -2 3 2288.77 140.92 6 -2 3 2230.47 144.23 6 -2 3 2407.74 148.86 -6 2 -4 633.89 35.66 -6 2 -4 649.54 40.89 -6 -2 -4 586.88 41.28 6 2 4 679.87 62.06 6 2 4 591.55 49.48 6 -2 4 652.39 60.17 6 2 4 627.00 53.39 6 -2 4 611.45 59.32 6 2 5 21.79 11.52 6 -2 5 13.37 10.11 -6 2 -5 20.10 3.83 6 2 5 10.07 7.40 -6 -2 -5 40.48 5.70 -6 2 -5 18.23 5.45 6 -2 5 18.16 11.11 6 2 5 18.76 10.63 6 2 6 120.17 18.23 -6 2 -6 116.14 9.49 -6 2 -6 105.08 12.58 6 -2 6 113.01 23.70 6 2 6 74.74 19.38 -6 2 -7 27.81 6.69 6 -2 7 27.04 11.81 6 2 7 32.64 14.31 -6 2 -8 720.93 42.26 6 2 8 624.27 60.69 6 -2 8 646.66 60.77 -6 2 -9 1257.45 69.03 6 2 9 1223.26 92.04 6 -2 9 1435.52 95.29 6 -2 10 238.00 33.72 6 2 10 166.53 28.95 6 -2 11 4.44 8.19 6 2 11 4.55 8.40 6 -3 -10 33.17 10.80 6 3 -10 10.26 8.23 6 -3 -10 23.18 12.12 6 -3 -9 383.09 36.82 6 -3 -9 393.60 28.85 6 3 -9 309.04 43.26 6 -3 -9 446.00 47.65 6 3 -8 700.27 67.24 6 -3 -8 740.99 44.87 6 -3 -8 716.20 64.83 6 -3 -7 351.15 25.51 6 3 -7 287.85 41.09 6 -3 -7 318.62 41.40 6 -3 -6 28.50 13.16 6 -3 -6 18.64 5.18 6 3 -6 5.34 11.04 6 -3 -5 61.51 18.68 6 -3 -5 61.18 8.54 6 3 -5 42.84 15.81 6 -3 -4 141.14 27.49 6 3 -4 149.41 28.55 -6 -3 3 397.86 29.70 -6 -3 3 424.80 26.97 6 3 -3 375.98 46.93 6 -3 -3 382.14 44.75 6 -3 -2 963.18 75.52 -6 -3 2 873.31 53.00 -6 -3 2 922.94 49.70 6 3 -2 853.99 75.18 6 -3 -2 947.97 79.46 6 -3 -1 358.09 42.01 -6 -3 1 324.69 25.81 -6 -3 1 370.28 24.78 6 3 -1 300.53 35.27 6 3 -1 232.93 37.19 6 -3 -1 247.28 38.50 6 -3 0 38.72 16.19 6 -3 0 23.50 13.78 -6 3 0 34.22 7.07 -6 -3 0 37.85 8.10 -6 -3 0 36.87 6.88 6 3 0 35.82 14.23 6 3 0 23.75 10.48 6 3 1 83.63 17.16 6 -3 1 103.49 24.86 -6 -3 -1 78.95 9.02 -6 3 -1 79.79 10.97 -6 -3 -1 86.91 12.17 6 -3 2 307.72 41.28 -6 3 -2 281.38 22.87 6 -3 2 242.49 35.36 -6 -3 -2 316.12 25.13 -6 -3 -2 321.62 20.12 6 3 2 343.75 34.54 6 3 2 270.94 39.07 6 -3 3 91.02 23.10 6 3 3 68.28 14.78 6 -3 3 64.81 18.43 -6 -3 -3 80.71 8.34 -6 3 -3 82.12 10.92 -6 -3 -3 83.78 11.78 6 3 3 64.62 19.75 -6 3 -4 407.89 22.87 -6 3 -4 419.91 28.46 -6 -3 -4 407.38 29.71 -6 -3 -4 391.09 23.41 6 3 4 369.99 45.28 6 3 4 412.19 36.25 6 -3 4 419.56 46.04 6 -3 4 363.88 45.22 6 3 5 63.49 13.58 6 -3 5 27.70 14.22 -6 3 -5 39.02 4.93 6 3 5 31.48 9.44 -6 3 -5 35.46 7.03 -6 -3 -5 43.56 5.48 -6 -3 -5 53.98 9.49 6 3 5 29.36 12.88 6 -3 6 41.58 14.80 6 3 6 10.27 6.10 -6 3 -6 32.74 6.96 -6 -3 -6 35.59 7.36 6 3 6 34.19 14.28 -6 3 -7 435.92 29.76 6 3 7 420.74 47.99 6 -3 7 461.36 49.32 -6 3 -8 533.19 33.18 6 3 8 439.78 50.57 6 -3 8 413.41 48.67 -6 3 -9 225.37 19.45 6 3 9 184.34 31.25 6 -3 9 268.96 35.53 6 3 10 9.64 9.94 6 -3 10 4.52 9.32 6 3 11 9.41 8.69 6 -3 11 13.38 10.89 6 -4 -8 39.44 7.66 6 -4 -7 253.90 36.91 6 -4 -7 339.14 24.59 6 4 -7 304.65 42.60 6 -4 -6 490.88 52.54 6 4 -6 567.35 59.83 6 -4 -6 513.38 32.92 6 -4 -5 269.28 36.91 6 -4 -5 252.14 19.82 6 4 -5 244.58 38.36 6 -4 -4 307.79 40.12 -6 -4 4 324.84 25.71 6 -4 -4 317.44 22.23 6 4 -4 300.38 43.12 6 -4 -4 314.66 45.40 -6 -4 3 91.54 12.64 6 -4 -3 95.11 10.06 6 -4 -3 96.28 21.19 6 4 -3 90.15 22.99 6 -4 -3 60.58 21.27 6 -4 -2 6.08 11.21 -6 -4 2 9.58 5.11 6 -4 -2 4.81 8.88 6 4 -2 11.15 11.50 6 -4 -1 870.12 71.47 -6 -4 1 884.81 51.56 -6 -4 1 836.87 46.05 6 4 -1 706.53 70.21 6 4 -1 802.64 63.14 6 -4 -1 857.84 78.08 6 -4 0 116.79 26.93 -6 -4 0 131.16 15.11 -6 -4 0 112.70 11.55 6 4 0 152.79 29.41 6 -4 0 153.65 27.83 6 4 0 132.43 22.37 -6 4 -1 645.54 39.34 -6 -4 -1 730.37 42.88 -6 -4 -1 591.14 35.51 6 4 1 644.06 51.91 6 -4 1 612.44 62.82 6 -4 2 209.32 35.27 -6 4 -2 198.90 18.18 -6 -4 -2 239.10 20.93 -6 -4 -2 218.72 16.23 6 -4 2 167.20 29.65 6 4 2 149.50 29.72 6 4 2 217.61 26.80 6 -4 3 207.25 35.05 6 4 3 178.67 23.79 -6 4 -3 207.35 18.55 -6 -4 -3 220.98 20.33 -6 -4 -3 243.13 16.69 6 -4 3 209.59 32.78 6 4 3 195.57 32.98 -6 4 -4 249.58 20.50 -6 -4 -4 266.89 22.69 -6 -4 -4 264.76 17.84 6 -4 4 227.68 34.57 6 4 4 173.13 32.20 6 4 4 274.39 28.06 6 -4 5 718.44 64.76 -6 4 -5 705.96 42.64 6 4 5 718.27 67.42 -6 -4 -5 764.52 39.40 6 4 5 669.27 49.74 6 -4 6 716.04 64.39 -6 4 -6 717.06 42.27 6 4 6 719.56 66.42 -6 4 -7 377.36 26.44 6 4 7 351.09 45.14 6 -4 7 382.13 44.37 6 -4 8 56.01 17.32 6 4 8 20.54 12.67 -6 4 -8 51.28 8.34 -6 4 -9 26.08 6.17 6 -5 -8 7.09 3.93 6 -5 -7 105.93 11.99 6 -5 -7 93.87 11.94 6 -5 -6 20.71 5.46 6 -5 -5 1193.50 62.88 -6 -5 3 1.60 3.29 6 -5 -2 134.71 30.12 -6 -5 2 132.98 15.52 6 5 -2 142.77 30.08 6 -5 -2 112.88 24.20 6 -5 -1 152.27 27.67 6 -5 -1 105.10 26.02 -6 -5 1 117.48 14.78 6 5 -1 111.85 27.10 6 -5 0 29.46 13.65 6 -5 0 29.97 16.64 -6 -5 0 36.51 8.21 6 5 0 23.28 13.22 -6 -5 -1 398.17 30.24 6 5 1 453.96 41.28 6 -5 1 376.40 49.46 6 -5 2 41.25 18.17 6 5 2 68.34 21.77 -6 -5 -2 63.71 10.58 6 -5 2 58.78 17.64 6 5 2 38.39 11.46 -6 5 -3 -1.21 2.23 6 5 3 5.63 7.34 -6 -5 -3 3.29 4.02 -6 -5 -3 0.95 2.78 6 -5 3 14.64 11.02 -6 5 -4 182.96 16.52 -6 5 -5 492.67 32.13 -6 5 -6 8.40 3.83 -6 5 -6 -4.42 9.11 -6 5 -7 107.38 12.07 -6 5 -7 73.93 20.12 -6 5 -8 2.33 3.56 -6 5 -8 -4.27 5.57 -6 5 -9 94.27 11.25 6 -6 -6 21.94 5.15 -6 -6 3 22.36 6.49 -6 -6 2 581.09 39.09 -6 -6 1 1090.26 62.72 -6 -6 0 3.37 4.40 -6 6 -5 751.52 43.03 -6 6 -6 20.86 5.34 7 0 1 230.02 35.76 7 0 2 10.14 10.46 7 0 3 1758.09 118.45 7 0 4 4.67 8.61 7 0 5 51.96 17.09 7 -1 0 43.60 16.77 7 -1 1 109.95 25.80 7 -1 2 126.19 26.82 7 1 2 118.38 25.27 7 1 3 14.06 12.25 7 -1 3 31.61 14.60 7 -1 4 319.81 42.33 7 1 4 402.13 44.49 7 -1 5 122.13 25.81 7 -2 -1 267.35 40.74 7 -2 0 1429.31 108.43 7 -2 1 412.71 51.32 7 -2 2 -5.71 10.53 7 -2 3 183.53 33.71 7 2 3 200.42 30.87 7 2 4 37.31 13.26 7 -2 4 5.30 12.00 7 -3 2 46.65 17.12 7 -3 3 46.22 18.56 0 0 0 0.00 0.00 TITL exp_1939 in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 0.71073 5.413373 8.798993 13.185791 90.0000 90.5145 90.0000 ZERR 4.00 0.000149 0.000306 0.000385 0.0000 0.0025 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC O Si La UNIT 28.00 8.00 8.00 REM CrysAlisPro recorded range (K): Min=299.8; max=299.9; aver:299.9 TEMP 27 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 7167 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group La1 La 0.75458(4) 0.68845(3) 0.73276(2) 0.00701(10) Uani 1 1 d . . . . . La2 La 0.25528(4) 0.88985(3) 0.91076(2) 0.00721(10) Uani 1 1 d . . . . . Si1 Si 0.2378(2) 0.74134(15) 0.52853(9) 0.0063(2) Uani 1 1 d . . . . . Si2 Si 0.2647(2) -0.01093(15) 0.67942(9) 0.0060(2) Uani 1 1 d . . . . . O1 O 0.6950(6) 0.7700(4) 0.9079(2) 0.0159(7) Uani 1 1 d . . . . . O2 O 0.2384(6) 0.9166(4) 0.5660(2) 0.0108(7) Uani 1 1 d . . . . . O3 O 0.4885(6) 0.6516(4) 0.5636(2) 0.0122(7) Uani 1 1 d . . . . . O4 O 1.0100(6) 0.6441(4) 0.5774(2) 0.0099(7) Uani 1 1 d . . . . . O5 O 0.3260(6) 0.1671(4) 0.6742(3) 0.0160(7) Uani 1 1 d . . . . . O6 O 0.4954(6) 0.9166(4) 0.7422(2) 0.0097(6) Uani 1 1 d . . . . . O7 O 0.0162(6) 0.9585(4) 0.7446(2) 0.0111(7) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 La1 0.00759(14) 0.00779(17) 0.00566(15) -0.00099(9) 0.00047(9) 0.00071(9) La2 0.00902(15) 0.00701(17) 0.00562(14) -0.00042(9) 0.00068(9) 0.00024(9) Si1 0.0069(5) 0.0084(7) 0.0038(5) -0.0007(4) 0.0003(4) -0.0007(4) Si2 0.0076(5) 0.0054(6) 0.0051(5) -0.0003(4) 0.0001(4) 0.0000(4) O1 0.0234(17) 0.019(2) 0.0056(15) 0.0011(13) 0.0027(13) 0.0057(15) O2 0.0173(17) 0.0088(18) 0.0064(14) 0.0008(13) -0.0010(12) 0.0000(13) O3 0.0094(15) 0.0158(19) 0.0116(16) -0.0022(13) 0.0015(12) 0.0020(13) O4 0.0102(15) 0.0128(19) 0.0066(15) 0.0014(13) 0.0018(11) 0.0001(13) O5 0.0199(17) 0.0074(19) 0.0205(18) 0.0040(14) -0.0039(14) -0.0005(14) O6 0.0076(14) 0.0124(18) 0.0091(15) -0.0009(13) 0.0010(11) 0.0018(12) O7 0.0082(14) 0.017(2) 0.0086(15) 0.0023(13) 0.0027(11) 0.0019(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' La La -0.2871 2.4523 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1 La1 O6 68.37(11) . . O1 La1 O4 153.51(12) . . O6 La1 O4 119.19(11) . . O1 La1 O7 92.41(12) . 2_546 O6 La1 O7 108.53(11) . 2_546 O4 La1 O7 107.27(11) . 2_546 O1 La1 O5 72.22(11) . 2_656 O6 La1 O5 122.50(11) . 2_656 O4 La1 O5 83.57(11) . 2_656 O7 La1 O5 113.35(11) 2_546 2_656 O1 La1 O3 138.80(11) . . O6 La1 O3 80.60(11) . . O4 La1 O3 66.16(10) . . O7 La1 O3 71.97(11) 2_546 . O5 La1 O3 148.97(10) 2_656 . O1 La1 O6 102.09(11) . 2_646 O6 La1 O6 168.79(4) . 2_646 O4 La1 O6 71.99(10) . 2_646 O7 La1 O6 64.90(10) 2_546 2_646 O5 La1 O6 56.79(11) 2_656 2_646 O3 La1 O6 104.78(11) . 2_646 O1 La1 O7 76.49(11) . 1_655 O6 La1 O7 65.63(10) . 1_655 O4 La1 O7 83.95(10) . 1_655 O7 La1 O7 168.70(5) 2_546 1_655 O5 La1 O7 65.67(11) 2_656 1_655 O3 La1 O7 115.08(10) . 1_655 O6 La1 O7 119.05(10) 2_646 1_655 O1 La1 Si2 86.30(9) . 2_656 O6 La1 Si2 149.02(8) . 2_656 O4 La1 Si2 76.58(8) . 2_656 O7 La1 Si2 89.40(8) 2_546 2_656 O5 La1 Si2 27.85(8) 2_656 2_656 O3 La1 Si2 129.84(8) . 2_656 O6 La1 Si2 28.94(7) 2_646 2_656 O7 La1 Si2 91.99(7) 1_655 2_656 O1 La1 Si2 73.89(9) . 2_556 O6 La1 Si2 86.12(8) . 2_556 O4 La1 Si2 129.65(8) . 2_556 O7 La1 Si2 24.85(7) 2_546 2_556 O5 La1 Si2 120.65(8) 2_656 2_556 O3 La1 Si2 77.72(7) . 2_556 O6 La1 Si2 85.47(7) 2_646 2_556 O7 La1 Si2 144.96(7) 1_655 2_556 Si2 La1 Si2 104.27(3) 2_656 2_556 O1 La1 La2 53.66(9) . 1_655 O6 La1 La2 89.58(8) . 1_655 O4 La1 La2 99.96(8) . 1_655 O7 La1 La2 132.94(7) 2_546 1_655 O5 La1 La2 32.93(8) 2_656 1_655 O3 La1 La2 155.09(8) . 1_655 O6 La1 La2 89.12(7) 2_646 1_655 O7 La1 La2 40.59(7) 1_655 1_655 Si2 La1 La2 60.35(2) 2_656 1_655 Si2 La1 La2 124.69(2) 2_556 1_655 O1 La1 La2 38.84(8) . . O6 La1 La2 38.71(7) . . O4 La1 La2 157.68(8) . . O7 La1 La2 83.66(7) 2_546 . O5 La1 La2 110.43(8) 2_656 . O3 La1 La2 100.47(7) . . O6 La1 La2 130.09(6) 2_646 . O7 La1 La2 86.26(6) 1_655 . Si2 La1 La2 123.85(2) 2_656 . Si2 La1 La2 58.86(2) 2_556 . La2 La1 La2 85.251(7) 1_655 . O5 La2 O4 149.55(11) 2_556 2_656 O5 La2 O7 72.34(12) 2_556 . O4 La2 O7 95.19(11) 2_656 . O5 La2 O3 99.09(12) 2_556 4_576 O4 La2 O3 111.33(11) 2_656 4_576 O7 La2 O3 115.00(10) . 4_576 O5 La2 O3 134.66(11) 2_556 2_556 O4 La2 O3 59.27(10) 2_656 2_556 O7 La2 O3 70.42(11) . 2_556 O3 La2 O3 74.72(13) 4_576 2_556 O5 La2 O6 75.83(12) 2_556 . O4 La2 O6 73.89(10) 2_656 . O7 La2 O6 60.51(10) . . O3 La2 O6 173.90(11) 4_576 . O3 La2 O6 106.34(10) 2_556 . O5 La2 O4 114.31(12) 2_556 4_576 O4 La2 O4 77.94(12) 2_656 4_576 O7 La2 O4 173.01(11) . 4_576 O3 La2 O4 67.07(10) 4_576 4_576 O3 La2 O4 104.48(10) 2_556 4_576 O6 La2 O4 117.93(10) . 4_576 O5 La2 O1 79.54(12) 2_556 . O4 La2 O1 84.39(11) 2_656 . O7 La2 O1 121.94(10) . . O3 La2 O1 118.95(11) 4_576 . O3 La2 O1 143.32(11) 2_556 . O6 La2 O1 63.87(10) . . O4 La2 O1 59.21(10) 4_576 . O5 La2 Si1 161.73(9) 2_556 2_556 O4 La2 Si1 30.66(7) 2_656 2_556 O7 La2 Si1 89.47(8) . 2_556 O3 La2 Si1 86.86(9) 4_576 2_556 O3 La2 Si1 30.71(7) 2_556 2_556 O6 La2 Si1 97.00(8) . 2_556 O4 La2 Si1 83.94(8) 4_576 2_556 O1 La2 Si1 112.78(9) . 2_556 O5 La2 Si2 76.76(9) 2_556 1_565 O4 La2 Si2 78.88(7) 2_656 1_565 O7 La2 Si2 30.71(7) . 1_565 O3 La2 Si2 145.48(8) 4_576 1_565 O3 La2 Si2 84.09(7) 2_556 1_565 O6 La2 Si2 30.62(7) . 1_565 O4 La2 Si2 146.17(7) 4_576 1_565 O1 La2 Si2 94.30(7) . 1_565 Si1 La2 Si2 88.53(3) 2_556 1_565 O5 La2 Si1 94.57(9) 2_556 4_676 O4 La2 Si1 83.41(8) 2_656 4_676 O7 La2 Si1 151.41(7) . 4_676 O3 La2 Si1 91.75(8) 4_576 4_676 O3 La2 Si1 129.96(8) 2_556 4_676 O6 La2 Si1 92.01(7) . 4_676 O4 La2 Si1 30.13(7) 4_576 4_676 O1 La2 Si1 29.47(7) . 4_676 Si1 La2 Si1 102.55(3) 2_556 4_676 Si2 La2 Si1 122.61(3) 1_565 4_676 O5 La2 Si1 77.24(9) 2_556 4_576 O4 La2 Si1 132.21(7) 2_656 4_576 O7 La2 Si1 93.29(7) . 4_576 O3 La2 Si1 26.89(8) 4_576 4_576 O3 La2 Si1 79.99(7) 2_556 4_576 O6 La2 Si1 147.02(8) . 4_576 O4 La2 Si1 90.44(7) 4_576 4_576 O1 La2 Si1 128.54(8) . 4_576 Si1 La2 Si1 102.77(3) 2_556 4_576 Si2 La2 Si1 123.38(3) 1_565 4_576 Si1 La2 Si1 108.82(3) 4_676 4_576 O1 Si1 O2 111.1(2) 4_575 . O1 Si1 O3 111.23(19) 4_575 . O2 Si1 O3 112.00(19) . . O1 Si1 O4 104.74(18) 4_575 1_455 O2 Si1 O4 112.14(17) . 1_455 O3 Si1 O4 105.23(18) . 1_455 O1 Si1 La2 100.91(15) 4_575 2_546 O2 Si1 La2 147.71(13) . 2_546 O3 Si1 La2 56.86(13) . 2_546 O4 Si1 La2 53.33(13) 1_455 2_546 O1 Si1 La2 52.80(13) 4_575 4_575 O2 Si1 La2 119.02(13) . 4_575 O3 Si1 La2 128.89(14) . 4_575 O4 Si1 La2 52.83(12) 1_455 4_575 La2 Si1 La2 77.45(3) 2_546 4_575 O1 Si1 La2 68.97(13) 4_575 4_675 O2 Si1 La2 117.46(12) . 4_675 O3 Si1 La2 44.16(12) . 4_675 O4 Si1 La2 128.73(14) 1_455 4_675 La2 Si1 La2 77.23(3) 2_546 4_675 La2 Si1 La2 108.82(3) 4_575 4_675 O5 Si2 O6 104.33(19) . 1_545 O5 Si2 O7 110.92(19) . 1_545 O6 Si2 O7 107.59(17) 1_545 1_545 O5 Si2 O2 111.03(19) . 1_545 O6 Si2 O2 111.98(18) 1_545 1_545 O7 Si2 O2 110.78(18) 1_545 1_545 O5 Si2 La2 108.39(14) . 1_545 O6 Si2 La2 54.60(11) 1_545 1_545 O7 Si2 La2 54.94(12) 1_545 1_545 O2 Si2 La2 140.52(14) 1_545 1_545 O5 Si2 La1 48.72(13) . 2_646 O6 Si2 La1 55.62(13) 1_545 2_646 O7 Si2 La1 123.36(13) 1_545 2_646 O2 Si2 La1 125.80(12) 1_545 2_646 La2 Si2 La1 80.23(3) 1_545 2_646 O5 Si2 La1 72.13(13) . 2_546 O6 Si2 La1 129.93(12) 1_545 2_546 O7 Si2 La1 40.61(13) 1_545 2_546 O2 Si2 La1 115.69(12) 1_545 2_546 La2 Si2 La1 78.53(3) 1_545 2_546 La1 Si2 La1 104.27(3) 2_646 2_546 Si1 O1 La1 153.9(2) 4_676 . Si1 O1 La2 97.72(15) 4_676 . La1 O1 La2 105.14(12) . . Si1 O2 Si2 130.7(2) . 1_565 Si1 O3 La2 108.95(17) . 4_675 Si1 O3 La2 92.43(15) . 2_546 La2 O3 La2 105.28(13) 4_675 2_546 Si1 O3 La1 128.30(18) . . La2 O3 La1 112.23(11) 4_675 . La2 O3 La1 105.21(12) 2_546 . Si1 O4 La2 96.01(14) 1_655 2_646 Si1 O4 La1 131.41(19) 1_655 . La2 O4 La1 111.13(12) 2_646 . Si1 O4 La2 97.04(14) 1_655 4_675 La2 O4 La2 102.06(12) 2_646 4_675 La1 O4 La2 114.54(12) . 4_675 Si2 O5 La2 144.7(2) . 2_546 Si2 O5 La1 103.43(17) . 2_646 La2 O5 La1 109.49(14) 2_546 2_646 Si2 O6 La1 137.22(19) 1_565 . Si2 O6 La2 94.78(13) 1_565 . La1 O6 La2 105.07(12) . . Si2 O6 La1 95.44(16) 1_565 2_656 La1 O6 La1 115.73(12) . 2_656 La2 O6 La1 102.96(11) . 2_656 Si2 O7 La1 114.54(18) 1_565 2_556 Si2 O7 La2 94.35(14) 1_565 . La1 O7 La2 111.85(12) 2_556 . Si2 O7 La1 122.48(18) 1_565 1_455 La1 O7 La1 113.46(11) 2_556 1_455 La2 O7 La1 95.64(11) . 1_455 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 La1 O1 2.442(3) . La1 O6 2.453(3) . La1 O4 2.512(3) . La1 O7 2.517(3) 2_546 La1 O5 2.578(3) 2_656 La1 O3 2.664(3) . La1 O6 2.767(3) 2_646 La1 O7 2.770(4) 1_655 La1 Si2 3.3371(12) 2_656 La1 Si2 3.5184(12) 2_556 La1 La2 3.9852(4) 1_655 La1 La2 4.0086(3) . La2 O5 2.298(4) 2_556 La2 O4 2.577(4) 2_656 La2 O7 2.605(3) . La2 O3 2.516(3) 4_576 La2 O3 2.677(4) 2_556 La2 O6 2.596(3) . La2 O4 2.601(3) 4_576 La2 O1 2.604(4) . La2 Si1 3.1948(14) 2_556 La2 Si2 3.1737(12) 1_565 La2 Si1 3.2396(12) 4_676 La2 Si1 3.4160(12) 4_576 Si1 O1 1.609(3) 4_575 Si1 O2 1.620(4) . Si1 O3 1.633(4) . Si1 O4 1.638(3) 1_455 Si2 O5 1.603(4) . Si2 O6 1.622(3) 1_545 Si2 O7 1.625(3) 1_545 Si2 O2 1.630(3) 1_545