#------------------------------------------------------------------------------
#$Date: 2024-11-07 05:02:36 +0200 (Thu, 07 Nov 2024) $
#$Revision: 295819 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312688.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_2312688
loop_
_publ_author_name
'Simura, Rayko'
'Suzuki, Yamato'
'Yamane, Hisanori'
_publ_section_title
;
Perovskite-related structures of Ba2YAlO5 and the
β and α phases of
Ba6Y2Al4O15 containing
AlO4 tetrahedra.
;
_journal_coeditor_code OP3025
_journal_issue 'Pt 11'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first 464
_journal_page_last 471
_journal_paper_doi 10.1107/S2053229623008860
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac 'Ba6 Y2 Al4 O15'
_chemical_formula_moiety 'Al4 Ba6 O15 Y2'
_chemical_formula_sum 'Al4 Ba6 O15 Y2'
_chemical_formula_weight 1349.78
_chemical_name_common 'barium yttrium aluminum oxide'
_space_group_crystal_system monoclinic
_space_group_IT_number 13
_space_group_name_Hall '-P 2yc'
_space_group_name_H-M_alt 'P 1 2/c 1'
_audit_creation_method 'APEX4 v2021.10-0'
_cell_angle_alpha 90
_cell_angle_beta 91.6065(11)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.8310(2)
_cell_length_b 5.8990(2)
_cell_length_c 18.3344(6)
_cell_measurement_reflns_used 8532
_cell_measurement_temperature 300.(2)
_cell_measurement_theta_max 30.5352
_cell_measurement_theta_min 3.3740
_cell_volume 846.63(5)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
VESTA (Momma and Izumi, 2011)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 300.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type 'Bruker D8 QUEST'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_unetI/netI 0.0435
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_k_max 0
_diffrn_reflns_limit_k_min -7
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_number 2835
_diffrn_reflns_theta_full 25.24
_diffrn_reflns_theta_max 27.47
_diffrn_reflns_theta_min 2.22
_diffrn_source 'sealed X-ray tube'
_exptl_absorpt_coefficient_mu 20.766
_exptl_absorpt_correction_T_max 0.44
_exptl_absorpt_correction_T_min 0.30
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2019)
;
_exptl_crystal_colour 'translucent colourless'
_exptl_crystal_density_diffrn 5.295
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description granule
_exptl_crystal_F_000 1172
_exptl_crystal_size_max 0.058
_exptl_crystal_size_mid 0.053
_exptl_crystal_size_min 0.047
_refine_diff_density_max 1.630
_refine_diff_density_min -2.185
_refine_ls_abs_structure_details
;
Refined as a 4-domain twin
;
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.135
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 127
_refine_ls_number_reflns 2835
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.135
_refine_ls_R_factor_all 0.0404
_refine_ls_R_factor_gt 0.0352
_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^)+(0.0271P)^2^+7.7136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0779
_refine_ls_wR_factor_ref 0.0803
_reflns_number_gt 2619
_reflns_number_total 2835
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file op3025sup1.cif
_cod_data_source_block bBa6Y2Al4O15
_cod_database_code 2312688
_shelx_hkl_file
;
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9 0 9 285.928 10.4119 -3
-1 3 9 285.928 10.4119 -1
0 3 9 285.928 10.4119 2
9 0 9 285.239 9.06498 -4
-10 0 9 285.239 9.06498 -3
0 3 9 285.239 9.06498 -1
-1 3 9 285.239 9.06498 2
0 3 9 265.979 9.56599 -1
-1 3 9 265.979 9.56599 2
1 3 9 34.7600 2.62911 -1
-2 3 9 34.7600 2.62911 2
-10 1 9 87.4285 7.50002 -4
9 1 9 87.4285 7.50002 -3
2 3 9 87.4285 7.50002 -1
-3 3 9 87.4285 7.50002 2
2 3 9 66.9647 4.28979 -1
-3 3 9 66.9647 4.28979 2
3 3 9 144.550 10.2331 -1
-4 3 9 144.550 10.2331 2
9 1 9 206.208 8.00566 -4
-10 1 9 206.208 8.00566 -3
3 3 9 206.208 8.00566 -1
-4 3 9 206.208 8.00566 2
4 3 9 52.9315 3.67696 -1
-5 3 9 52.9315 3.67696 2
5 3 9 346.281 12.4836 -1
-6 3 9 346.281 12.4836 2
-10 2 9 438.691 34.6809 -4
9 2 9 438.691 34.6809 -3
5 3 9 438.691 34.6809 -1
-6 3 9 438.691 34.6809 2
6 3 9 178.955 10.1005 -1
-7 3 9 178.955 10.1005 2
9 2 9 185.024 7.57850 -4
-10 2 9 185.024 7.57850 -3
6 3 9 185.024 7.57850 -1
-7 3 9 185.024 7.57850 2
7 3 9 10.2795 2.31556 -1
-8 3 9 10.2795 2.31556 2
8 3 9 15.4505 3.05514 -1
-9 3 9 15.4505 3.05514 2
9 3 9 219.508 9.21680 -4
-10 3 9 219.508 9.21680 -3
9 3 9 219.508 9.21680 -1
-10 3 9 219.508 9.21680 2
9 3 9 204.011 12.1117 -1
-10 3 9 204.011 12.1117 2
10 3 9 67.5331 3.83133 -1
-11 3 9 67.5331 3.83133 2
11 3 9 397.891 14.0300 -1
-12 3 9 397.891 14.0300 2
-13 3 9 118.443 13.4587 -3
-10 4 9 118.443 13.4587 2
-9 4 9 168.733 5.66813 -1
8 4 9 168.733 5.66813 2
-8 4 9 25.2244 3.16078 -1
7 4 9 25.2244 3.16078 2
-13 2 9 23.8696 7.83560 -4
12 2 9 23.8696 7.83560 -3
-7 4 9 23.8696 7.83560 -1
6 4 9 23.8696 7.83560 2
-7 4 9 10.9994 3.05838 -1
6 4 9 10.9994 3.05838 2
12 2 9 41.5198 6.84262 -4
-13 2 9 41.5198 6.84262 -3
-6 4 9 41.5198 6.84262 -1
5 4 9 41.5198 6.84262 2
-6 4 9 4.64575 3.24491 -1
5 4 9 4.64575 3.24491 2
-5 4 9 28.5458 2.79004 -1
4 4 9 28.5458 2.79004 2
-13 1 9 216.144 11.3212 -4
12 1 9 216.144 11.3212 -3
-4 4 9 216.144 11.3212 -1
3 4 9 216.144 11.3212 2
-4 4 9 198.705 7.68156 -1
3 4 9 198.705 7.68156 2
-3 4 9 141.716 7.83674 -1
2 4 9 141.716 7.83674 2
12 1 9 184.786 7.71809 -4
-13 1 9 184.786 7.71809 -3
-3 4 9 184.786 7.71809 -1
2 4 9 184.786 7.71809 2
-2 4 9 13.9934 2.46811 -1
1 4 9 13.9934 2.46811 2
-13 0 9 17.0652 4.84399 -4
12 0 9 17.0652 4.84399 -3
-1 4 9 17.0652 4.84399 -1
0 4 9 17.0652 4.84399 2
-1 4 9 9.18371 3.16903 -1
0 4 9 9.18371 3.16903 2
12 0 9 23.1901 5.82467 -4
-13 0 9 23.1901 5.82467 -3
0 4 9 23.1901 5.82467 -1
-1 4 9 23.1901 5.82467 2
0 4 9 7.67054 4.94266 -1
-1 4 9 7.67054 4.94266 2
1 4 9 13.5477 3.23743 -1
-2 4 9 13.5477 3.23743 2
2 4 9 137.227 7.52200 -1
-3 4 9 137.227 7.52200 2
-13 1 9 194.550 10.7321 -4
12 1 9 194.550 10.7321 -3
2 4 9 194.550 10.7321 -1
-3 4 9 194.550 10.7321 2
3 4 9 211.945 9.03002 -1
-4 4 9 211.945 9.03002 2
12 1 9 242.574 9.55248 -4
-13 1 9 242.574 9.55248 -3
3 4 9 242.574 9.55248 -1
-4 4 9 242.574 9.55248 2
4 4 9 34.0296 3.29834 -1
-5 4 9 34.0296 3.29834 2
-13 2 9 38.9553 11.8196 -4
12 2 9 38.9553 11.8196 -3
5 4 9 38.9553 11.8196 -1
-6 4 9 38.9553 11.8196 2
5 4 9 3.81439 6.87089 -1
-6 4 9 3.81439 6.87089 2
6 4 9 10.3922 5.70573 -1
-7 4 9 10.3922 5.70573 2
12 2 9 30.5838 4.46150 -4
-13 2 9 30.5838 4.46150 -3
6 4 9 30.5838 4.46150 -1
-7 4 9 30.5838 4.46150 2
7 4 9 26.2140 3.34364 -1
-8 4 9 26.2140 3.34364 2
-13 3 9 217.752 16.6884 -4
8 4 9 217.752 16.6884 -1
-9 4 9 217.752 16.6884 2
8 4 9 152.558 6.58595 -1
-9 4 9 152.558 6.58595 2
-2 5 9 10.9659 12.3960 -1
1 5 9 10.9659 12.3960 2
-16 0 9 263.061 15.4103 -4
-1 5 9 263.061 15.4103 -1
0 5 9 263.061 15.4103 2
-16 0 9 264.220 15.9091 -4
15 0 9 264.220 15.9091 -3
-1 5 9 264.220 15.9091 -1
0 5 9 264.220 15.9091 2
-1 5 9 252.917 13.2122 -1
0 5 9 252.917 13.2122 2
-16 0 9 284.783 16.4260 -3
0 5 9 284.783 16.4260 -1
-1 5 9 284.783 16.4260 2
15 0 9 263.107 27.1071 -4
-16 0 9 263.107 27.1071 -3
0 5 9 263.107 27.1071 -1
-1 5 9 263.107 27.1071 2
0 5 9 244.587 12.0657 -1
-1 5 9 244.587 12.0657 2
-12 0 10 175.161 8.84868 -1
11 0 10 175.161 8.84868 2
-11 0 10 23.5845 5.24474 -1
10 0 10 23.5845 5.24474 2
-1 3 10 229.384 11.4415 -4
0 3 10 229.384 11.4415 -3
-10 0 10 229.384 11.4415 -1
9 0 10 229.384 11.4415 2
-9 0 10 98.6533 7.00767 -1
8 0 10 98.6533 7.00767 2
-8 0 10 -1.6527 4.60294 -1
7 0 10 -1.6527 4.60294 2
-1 2 10 71.3521 9.61187 -4
0 2 10 71.3521 9.61187 -3
-7 0 10 71.3521 9.61187 -1
6 0 10 71.3521 9.61187 2
-6 0 10 130.031 10.3004 -1
5 0 10 130.031 10.3004 2
-5 0 10 23.0302 4.75158 -1
4 0 10 23.0302 4.75158 2
-3 0 10 230.922 19.6660 -1
2 0 10 230.922 19.6660 2
-2 0 10 16.0747 10.5269 -1
1 0 10 16.0747 10.5269 2
-1 0 10 26.7621 11.2715 -1
0 0 10 26.7621 11.2715 2
1 0 10 19.3590 6.16272 -1
-2 0 10 19.3590 6.16272 2
2 0 10 215.042 9.63089 -1
-3 0 10 215.042 9.63089 2
4 0 10 23.1759 5.21970 -1
-5 0 10 23.1759 5.21970 2
5 0 10 132.471 6.83234 -1
-6 0 10 132.471 6.83234 2
0 2 10 113.846 15.5712 -4
-1 2 10 113.846 15.5712 -3
6 0 10 113.846 15.5712 -1
-7 0 10 113.846 15.5712 2
7 0 10 12.7594 7.37440 -1
-8 0 10 12.7594 7.37440 2
8 0 10 102.231 10.2192 -1
-9 0 10 102.231 10.2192 2
0 3 10 228.067 23.0492 -4
-1 3 10 228.067 23.0492 -3
9 0 10 228.067 23.0492 -1
-10 0 10 228.067 23.0492 2
10 0 10 47.0429 5.04972 -1
-11 0 10 47.0429 5.04972 2
11 0 10 215.441 9.42926 -1
-12 0 10 215.441 9.42926 2
-12 1 10 3.53957 3.62646 2
-11 1 10 75.9424 4.59601 -1
10 1 10 75.9424 4.59601 2
-4 3 10 286.315 12.6250 -4
3 3 10 286.315 12.6250 -3
-10 1 10 286.315 12.6250 -1
9 1 10 286.315 12.6250 2
2 3 10 298.051 15.9682 -4
-3 3 10 298.051 15.9682 -3
-10 1 10 298.051 15.9682 -1
9 1 10 298.051 15.9682 2
-9 1 10 433.198 12.8450 -1
8 1 10 433.198 12.8450 2
-8 1 10 14.8584 3.42485 -1
7 1 10 14.8584 3.42485 2
-4 2 10 66.2393 7.71906 -4
3 2 10 66.2393 7.71906 -3
-7 1 10 66.2393 7.71906 -1
6 1 10 66.2393 7.71906 2
-6 1 10 68.1670 7.06719 -1
5 1 10 68.1670 7.06719 2
-5 1 10 73.5780 8.83758 -1
4 1 10 73.5780 8.83758 2
-4 1 10 474.333 33.4715 -4
3 1 10 474.333 33.4715 -3
-4 1 10 474.333 33.4715 -1
3 1 10 474.333 33.4715 2
-4 1 10 395.187 18.2429 -1
3 1 10 395.187 18.2429 2
-3 1 10 470.398 18.5151 -1
2 1 10 470.398 18.5151 2
-2 1 10 86.1794 10.0015 -1
1 1 10 86.1794 10.0015 2
1 1 10 62.2094 4.23107 -1
-2 1 10 62.2094 4.23107 2
2 1 10 485.021 14.7475 -1
-3 1 10 485.021 14.7475 2
3 1 10 387.814 18.3359 -1
-4 1 10 387.814 18.3359 2
3 1 10 407.028 26.5283 -4
-4 1 10 407.028 26.5283 -3
3 1 10 407.028 26.5283 -1
-4 1 10 407.028 26.5283 2
4 1 10 101.077 4.64915 -1
-5 1 10 101.077 4.64915 2
5 1 10 84.6183 4.54909 -1
-6 1 10 84.6183 4.54909 2
3 2 10 143.466 10.3366 -4
-4 2 10 143.466 10.3366 -3
6 1 10 143.466 10.3366 -1
-7 1 10 143.466 10.3366 2
7 1 10 18.6822 8.41259 -1
-8 1 10 18.6822 8.41259 2
8 1 10 465.076 14.7712 -1
-9 1 10 465.076 14.7712 2
3 3 10 289.875 16.4254 -4
-4 3 10 289.875 16.4254 -3
9 1 10 289.875 16.4254 -1
-10 1 10 289.875 16.4254 2
-3 3 10 299.021 30.2781 -4
2 3 10 299.021 30.2781 -3
9 1 10 299.021 30.2781 -1
-10 1 10 299.021 30.2781 2
10 1 10 98.4252 5.16842 -1
-11 1 10 98.4252 5.16842 2
-7 3 10 116.710 9.65958 -4
6 3 10 116.710 9.65958 -3
-10 2 10 116.710 9.65958 -1
9 2 10 116.710 9.65958 2
-9 2 10 86.4511 6.95010 -1
8 2 10 86.4511 6.95010 2
-8 2 10 12.6449 4.41904 -1
7 2 10 12.6449 4.41904 2
-7 2 10 6.87009 9.10301 -1
6 2 10 6.87009 9.10301 2
-7 2 10 28.3380 11.6520 -4
6 2 10 28.3380 11.6520 -3
-7 2 10 28.3380 11.6520 -1
6 2 10 28.3380 11.6520 2
-6 2 10 76.1326 12.5116 -1
5 2 10 76.1326 12.5116 2
-5 2 10 31.1449 5.69278 -1
4 2 10 31.1449 5.69278 2
-7 1 10 186.822 19.2602 -4
6 1 10 186.822 19.2602 -3
-4 2 10 186.822 19.2602 -1
3 2 10 186.822 19.2602 2
-4 2 10 187.963 12.4644 -1
3 2 10 187.963 12.4644 2
-2 2 10 17.3795 12.3152 -1
1 2 10 17.3795 12.3152 2
0 2 10 79.4850 5.77982 -1
-1 2 10 79.4850 5.77982 2
1 2 10 25.4148 4.12232 -1
-2 2 10 25.4148 4.12232 2
2 2 10 143.946 6.96664 -1
-3 2 10 143.946 6.96664 2
6 1 10 217.570 12.8104 -4
-7 1 10 217.570 12.8104 -3
3 2 10 217.570 12.8104 -1
-4 2 10 217.570 12.8104 2
3 2 10 186.488 9.19804 -1
-4 2 10 186.488 9.19804 2
4 2 10 44.4092 4.46066 -1
-5 2 10 44.4092 4.46066 2
5 2 10 88.6232 10.0413 -1
-6 2 10 88.6232 10.0413 2
6 2 10 55.8625 8.29043 -4
-7 2 10 55.8625 8.29043 -3
6 2 10 55.8625 8.29043 -1
-7 2 10 55.8625 8.29043 2
7 2 10 19.1027 5.88835 -1
-8 2 10 19.1027 5.88835 2
8 2 10 102.174 6.99382 -1
-9 2 10 102.174 6.99382 2
6 3 10 142.874 7.97989 -4
-7 3 10 142.874 7.97989 -3
9 2 10 142.874 7.97989 -1
-10 2 10 142.874 7.97989 2
-10 2 10 39.8414 8.09558 -4
9 2 10 39.8414 8.09558 -3
-7 3 10 39.8414 8.09558 -1
6 3 10 39.8414 8.09558 2
-7 3 10 18.0149 7.11066 -1
6 3 10 18.0149 7.11066 2
-5 3 10 137.049 11.2695 -1
4 3 10 137.049 11.2695 2
-10 1 10 321.992 18.9864 -4
9 1 10 321.992 18.9864 -3
-4 3 10 321.992 18.9864 -1
3 3 10 321.992 18.9864 2
-4 3 10 263.439 19.7032 -1
3 3 10 263.439 19.7032 2
-3 3 10 358.043 14.5516 -1
2 3 10 358.043 14.5516 2
9 1 10 433.368 28.4667 -4
-10 1 10 433.368 28.4667 -3
-3 3 10 433.368 28.4667 -1
2 3 10 433.368 28.4667 2
-2 3 10 115.986 5.09545 -1
1 3 10 115.986 5.09545 2
-10 0 10 80.2613 7.50845 -4
9 0 10 80.2613 7.50845 -3
-1 3 10 80.2613 7.50845 -1
0 3 10 80.2613 7.50845 2
-1 3 10 47.7241 7.12516 -1
0 3 10 47.7241 7.12516 2
0 3 10 31.0305 4.63917 -1
-1 3 10 31.0305 4.63917 2
9 0 10 117.600 5.93047 -4
-10 0 10 117.600 5.93047 -3
0 3 10 117.600 5.93047 -1
-1 3 10 117.600 5.93047 2
1 3 10 119.111 5.92529 -1
-2 3 10 119.111 5.92529 2
2 3 10 293.235 15.4275 -1
-3 3 10 293.235 15.4275 2
-10 1 10 431.686 32.9936 -4
9 1 10 431.686 32.9936 -3
2 3 10 431.686 32.9936 -1
-3 3 10 431.686 32.9936 2
9 1 10 261.226 16.6459 -4
-10 1 10 261.226 16.6459 -3
3 3 10 261.226 16.6459 -1
-4 3 10 261.226 16.6459 2
3 3 10 233.593 21.8076 -1
-4 3 10 233.593 21.8076 2
4 3 10 131.709 6.07673 -1
-5 3 10 131.709 6.07673 2
5 3 10 52.1040 4.92423 -1
-6 3 10 52.1040 4.92423 2
6 3 10 24.8761 6.58673 -1
-7 3 10 24.8761 6.58673 2
9 2 10 71.7799 8.83130 -4
-10 2 10 71.7799 8.83130 -3
6 3 10 71.7799 8.83130 -1
-7 3 10 71.7799 8.83130 2
-5 0 11 3.79107 11.7171 -1
4 0 11 3.79107 11.7171 2
-3 0 11 270.830 23.5202 -1
2 0 11 270.830 23.5202 2
-2 0 11 4.45887 11.8749 -1
1 0 11 4.45887 11.8749 2
1 0 11 17.9362 12.2893 -1
-2 0 11 17.9362 12.2893 2
4 0 11 -2.0970 7.27550 -1
-5 0 11 -2.0970 7.27550 2
-2 1 11 16.4488 6.99480 -1
1 1 11 16.4488 6.99480 2
0 1 11 115.363 17.1326 -1
-1 1 11 115.363 17.1326 2
1 1 11 5.75305 4.06380 -1
-2 1 11 5.75305 4.06380 2
2 1 11 85.9140 15.1620 -1
-3 1 11 85.9140 15.1620 2
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 28179
_shelx_res_file
;
REM Best SHELXD solution FINAL CC 78.99
REM Fragments: 17
REM
TITL P21model in P2(1)
P21model.res
created by SHELXL-2019/1 at 17:54:39 on 29-Oct-2022
CELL 0.71073 7.83100 5.89900 18.33440 90.0000 91.6065 90.0000
ZERR 2.00000 0.00020 0.00020 0.00060 0.0000 0.0011 0.0000
LATT 1
SYMM - X , Y , 0.50000 - Z
SFAC Al Ba O Y
UNIT 8 12 30 4
L.S. 30
acta
TEMP 27
shel 30.0 0.77
SIZE 0.047 0.053 0.058
rem 2 -1 -23 4643.24 446.92 14.89 0.032 0.78
rem 3 -2 -20 20929.40 283.79 12.50 0.026 0.84
rem 4 -1 -14 30554.71 523.77 10.86 0.035 1.08
omit 2 -1 -23
omit 3 -2 -20
omit 4 -1 -14
WGHT 0.027100 7.713600
BASF 0.40322 0.09466 0.08748
FVAR 0.16529
BA1 2 0.029037 0.248541 0.090052 11.00000 0.00776 0.00642 =
0.00843 0.00014 0.00117 0.00053
BA2 2 0.498770 0.255005 0.082203 11.00000 0.00689 0.00670 =
0.00772 0.00076 0.00056 0.00050
BA3 2 0.500000 0.817074 0.250000 10.50000 0.00925 0.00799 =
0.00943 0.00000 0.00378 0.00000
BA4 2 0.000000 0.772220 0.250000 10.50000 0.01053 0.00574 =
0.00777 0.00000 -0.00310 0.00000
Y1 4 0.246676 0.751067 0.410771 11.00000 0.00702 0.00328 =
0.00467 0.00014 -0.00008 -0.00067
AL1 1 0.221065 0.266049 0.267463 11.00000 0.00470 0.00453 =
0.00620 0.00078 0.00233 -0.00054
AL2 1 0.247276 0.247574 0.556302 11.00000 0.00548 0.00378 =
0.00483 -0.00025 0.00156 -0.00114
O1 3 0.057194 0.261554 0.606709 11.00000 0.00925 0.01028 =
0.01063 0.00062 -0.00077 0.00145
O2 3 0.235195 0.000841 0.002229 11.00000 0.00991 0.00733 =
0.00482 0.00137 0.00246 0.00184
O3 3 0.236750 0.483269 0.495561 11.00000 0.01438 0.00605 =
0.00550 0.00207 0.00023 0.00072
O4 3 0.245373 0.042764 0.332329 11.00000 0.00906 0.00772 =
0.00620 0.00292 -0.00218 0.00002
O5 3 0.269860 0.522438 0.312918 11.00000 0.01291 0.00699 =
0.00816 -0.00526 -0.00102 0.00047
O6 3 0.309671 0.182516 0.186948 11.00000 0.01201 0.01556 =
0.01142 -0.00085 0.00511 0.00203
O7 3 0.459261 0.254360 0.592307 11.00000 0.00686 0.01138 =
0.01447 0.00031 -0.00082 -0.00120
O8 3 0.000000 0.286728 0.250000 10.50000 0.00712 0.01045 =
0.01226 0.00000 0.00064 0.00000
HKLF 5 1 0.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 1.0000 0.0000 0.0000
REM P21model in P2(1)
REM wR2 = 0.0803, GooF = S = 1.135, Restrained GooF = 1.135 for all data
REM R1 = 0.0352 for 2619 Fo > 4sig(Fo) and 0.0404 for all 2835 data
REM 127 parameters refined using 0 restraints
END
WGHT 0.0271 7.7136
REM Highest difference peak 1.630, deepest hole -2.185, 1-sigma level 0.338
Q1 1 0.0050 0.7917 0.2942 11.00000 0.05 1.63
Q2 1 0.1615 0.6556 0.4693 11.00000 0.05 1.30
Q3 1 0.5351 0.8150 0.2965 11.00000 0.05 1.27
Q4 1 0.3776 0.3095 0.6334 11.00000 0.05 1.23
Q5 1 -0.0200 0.4176 0.6467 11.00000 0.05 1.17
Q6 1 0.4004 0.3344 0.1146 11.00000 0.05 1.16
Q7 1 0.2242 0.7652 0.4472 11.00000 0.05 1.15
Q8 1 0.3545 0.5370 0.4613 11.00000 0.05 1.15
Q9 1 0.1322 0.6304 0.5276 11.00000 0.05 1.14
Q10 1 0.2690 0.5781 0.2118 11.00000 0.05 1.13
Q11 1 0.0402 0.3857 0.6344 11.00000 0.05 1.13
Q12 1 0.2624 -0.1547 0.2915 11.00000 0.05 1.12
Q13 1 0.1375 0.3428 0.6814 11.00000 0.05 1.10
Q14 1 0.0153 0.2333 0.0431 11.00000 0.05 1.10
Q15 1 0.5574 0.2427 0.0449 11.00000 0.05 1.06
Q16 1 0.2527 0.0325 0.2187 11.00000 0.05 1.05
Q17 1 0.3500 0.4122 0.1574 11.00000 0.05 1.02
Q18 1 0.2399 0.4520 0.4588 11.00000 0.05 1.02
Q19 1 0.1703 0.4644 0.5448 11.00000 0.05 1.00
Q20 1 0.0981 0.1859 0.0194 11.00000 0.05 0.99
;
_shelx_res_checksum 72979
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba Ba1 0.02904(7) 0.24854(10) 0.09005(4) 0.00752(15) Uani d 1 . .
Ba Ba2 0.49877(7) 0.25501(10) 0.08220(3) 0.00710(15) Uani d 1 . .
Ba Ba3 0.500000 0.81707(15) 0.250000 0.0088(2) Uani d 1 . .
Ba Ba4 0.000000 0.77222(14) 0.250000 0.00807(19) Uani d 1 . .
Y Y1 0.24668(12) 0.75107(18) 0.41077(5) 0.0050(2) Uani d 1 . .
Al Al1 0.2211(4) 0.2660(6) 0.26746(16) 0.0051(6) Uani d 1 . .
Al Al2 0.2473(4) 0.2476(6) 0.55630(17) 0.0047(6) Uani d 1 . .
O O1 0.0572(8) 0.2616(13) 0.6067(4) 0.0101(15) Uani d 1 . .
O O2 0.2352(10) 0.0008(18) 0.0022(5) 0.0073(14) Uani d 1 . .
O O3 0.2367(11) 0.4833(17) 0.4956(5) 0.0086(17) Uani d 1 . .
O O4 0.2454(10) 0.0428(13) 0.3323(4) 0.0077(15) Uani d 1 . .
O O5 0.2699(11) 0.5224(12) 0.3129(4) 0.0094(15) Uani d 1 . .
O O6 0.3097(10) 0.1825(14) 0.1869(4) 0.0129(17) Uani d 1 . .
O O7 0.4593(9) 0.2544(13) 0.5923(4) 0.0109(14) Uani d 1 . .
O O8 0.000000 0.2867(16) 0.250000 0.010(2) 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
Ba1 0.0078(3) 0.0064(3) 0.0084(3) 0.0005(4) 0.0012(2) 0.0001(2)
Ba2 0.0069(2) 0.0067(3) 0.0077(3) 0.0005(4) 0.0006(2) 0.00076(18)
Ba3 0.0092(4) 0.0080(4) 0.0094(4) 0.000000 0.0038(4) 0.000000
Ba4 0.0105(3) 0.0057(4) 0.0078(4) 0.000000 -0.0031(3) 0.000000
Y1 0.0070(4) 0.0033(5) 0.0047(5) -0.0007(7) -0.0001(3) 0.0001(4)
Al1 0.0047(11) 0.0045(14) 0.0062(16) -0.0005(15) 0.0023(11) 0.0008(10)
Al2 0.0055(12) 0.0038(15) 0.0048(15) -0.0011(16) 0.0016(11) -0.0003(14)
O1 0.009(3) 0.010(3) 0.011(4) 0.001(4) -0.001(3) 0.001(3)
O2 0.010(4) 0.007(3) 0.005(3) 0.002(3) 0.002(4) 0.001(2)
O3 0.014(4) 0.006(4) 0.005(3) 0.001(4) 0.000(4) 0.002(3)
O4 0.009(4) 0.008(4) 0.006(4) 0.000(4) -0.002(3) 0.003(3)
O5 0.013(4) 0.007(4) 0.008(4) 0.000(3) -0.001(3) -0.005(3)
O6 0.012(3) 0.016(4) 0.011(4) 0.002(3) 0.005(3) -0.001(3)
O7 0.007(3) 0.011(3) 0.014(4) -0.001(4) -0.001(3) 0.000(3)
O8 0.007(4) 0.010(5) 0.012(5) 0.000000 0.001(4) 0.000000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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
O2 Ba1 O6 . . 80.5(2) ?
O2 Ba1 O4 . 2 121.8(3) ?
O6 Ba1 O4 . 2 102.1(2) ?
O2 Ba1 O3 . 4_565 65.6(2) ?
O6 Ba1 O3 . 4_565 90.7(2) ?
O4 Ba1 O3 2 4_565 166.0(2) ?
O2 Ba1 O1 . 4_565 123.2(3) ?
O6 Ba1 O1 . 4_565 90.9(2) ?
O4 Ba1 O1 2 4_565 114.9(2) ?
O3 Ba1 O1 4_565 4_565 58.4(2) ?
O2 Ba1 O3 . 2 111.1(3) ?
O6 Ba1 O3 . 2 159.6(3) ?
O4 Ba1 O3 2 2 86.3(2) ?
O3 Ba1 O3 4_565 2 79.8(3) ?
O1 Ba1 O3 4_565 2 68.7(2) ?
O2 Ba1 O8 . . 133.5(2) ?
O6 Ba1 O8 . . 57.64(16) ?
O4 Ba1 O8 2 . 57.49(17) ?
O3 Ba1 O8 4_565 . 127.9(2) ?
O1 Ba1 O8 4_565 . 80.1(2) ?
O3 Ba1 O8 2 . 115.1(2) ?
O2 Ba1 O2 . 3 79.4(2) ?
O6 Ba1 O2 . 3 142.9(3) ?
O4 Ba1 O2 2 3 64.0(2) ?
O3 Ba1 O2 4_565 3 108.7(3) ?
O1 Ba1 O2 4_565 3 126.2(2) ?
O3 Ba1 O2 2 3 57.5(2) ?
O8 Ba1 O2 . 3 121.5(2) ?
O2 Ba1 O1 . 4 59.1(3) ?
O6 Ba1 O1 . 4 75.3(2) ?
O4 Ba1 O1 2 4 65.5(2) ?
O3 Ba1 O1 4_565 4 124.4(2) ?
O1 Ba1 O1 4_565 4 165.6(3) ?
O3 Ba1 O1 2 4 125.0(2) ?
O8 Ba1 O1 . 4 89.0(2) ?
O2 Ba1 O1 3 4 67.6(2) ?
O2 Ba1 Al1 . 2 148.6(2) ?
O6 Ba1 Al1 . 2 88.57(16) ?
O4 Ba1 Al1 2 2 32.51(15) ?
O3 Ba1 Al1 4_565 2 144.4(2) ?
O1 Ba1 Al1 4_565 2 86.05(16) ?
O3 Ba1 Al1 2 2 88.90(18) ?
O8 Ba1 Al1 . 2 31.91(5) ?
O2 Ba1 Al1 3 2 92.64(17) ?
O1 Ba1 Al1 4 2 89.68(15) ?
O2 Ba1 Al2 . 2 84.7(2) ?
O6 Ba1 Al2 . 2 165.16(17) ?
O4 Ba1 Al2 2 2 85.53(15) ?
O3 Ba1 Al2 4_565 2 83.33(18) ?
O1 Ba1 Al2 4_565 2 97.41(14) ?
O3 Ba1 Al2 2 2 31.6(2) ?
O8 Ba1 Al2 . 2 135.90(6) ?
O2 Ba1 Al2 3 2 31.3(2) ?
O1 Ba1 Al2 4 2 96.94(14) ?
Al1 Ba1 Al2 2 2 104.21(7) ?
O2 Ba1 Al2 . 4 30.5(2) ?
O6 Ba1 Al2 . 4 67.31(17) ?
O4 Ba1 Al2 2 4 96.39(16) ?
O3 Ba1 Al2 4_565 4 93.84(19) ?
O1 Ba1 Al2 4_565 4 145.37(14) ?
O3 Ba1 Al2 2 4 130.9(2) ?
O8 Ba1 Al2 . 4 107.13(17) ?
O2 Ba1 Al2 3 4 79.72(19) ?
O1 Ba1 Al2 4 4 30.92(15) ?
Al1 Ba1 Al2 2 4 118.33(8) ?
Al2 Ba1 Al2 2 4 99.46(7) ?
O6 Ba2 O4 . 2_655 85.6(2) ?
O6 Ba2 O3 . 2_655 155.7(3) ?
O4 Ba2 O3 2_655 2_655 88.4(2) ?
O6 Ba2 O2 . . 82.6(3) ?
O4 Ba2 O2 2_655 . 122.4(2) ?
O3 Ba2 O2 2_655 . 120.0(3) ?
O6 Ba2 O7 . 4_565 93.1(2) ?
O4 Ba2 O7 2_655 4_565 118.9(2) ?
O3 Ba2 O7 2_655 4_565 69.3(2) ?
O2 Ba2 O7 . 4_565 117.9(2) ?
O6 Ba2 O3 . 4_565 94.8(2) ?
O4 Ba2 O3 2_655 4_565 175.4(2) ?
O3 Ba2 O3 2_655 4_565 89.3(2) ?
O2 Ba2 O3 . 4_565 62.1(2) ?
O7 Ba2 O3 4_565 4_565 56.6(2) ?
O6 Ba2 O7 . 4 73.7(2) ?
O4 Ba2 O7 2_655 4 66.1(2) ?
O3 Ba2 O7 2_655 4 124.8(2) ?
O2 Ba2 O7 . 4 56.5(2) ?
O7 Ba2 O7 4_565 4 165.9(3) ?
O3 Ba2 O7 4_565 4 118.4(2) ?
O6 Ba2 O2 . 3_655 137.6(3) ?
O4 Ba2 O2 2_655 3_655 64.7(2) ?
O3 Ba2 O2 2_655 3_655 57.7(2) ?
O2 Ba2 O2 . 3_655 88.5(2) ?
O7 Ba2 O2 4_565 3_655 127.0(2) ?
O3 Ba2 O2 4_565 3_655 117.2(3) ?
O7 Ba2 O2 4 3_655 67.0(2) ?
O6 Ba2 O5 . 2_655 87.6(2) ?
O4 Ba2 O5 2_655 2_655 58.35(19) ?
O3 Ba2 O5 2_655 2_655 69.3(2) ?
O2 Ba2 O5 . 2_655 170.0(2) ?
O7 Ba2 O5 4_565 2_655 60.5(2) ?
O3 Ba2 O5 4_565 2_655 117.1(2) ?
O7 Ba2 O5 4 2_655 122.39(19) ?
O2 Ba2 O5 3_655 2_655 100.1(2) ?
O6 Ba2 O7 . 2_655 147.4(2) ?
O4 Ba2 O7 2_655 2_655 117.57(19) ?
O3 Ba2 O7 2_655 2_655 54.2(2) ?
O2 Ba2 O7 . 2_655 65.8(2) ?
O7 Ba2 O7 4_565 2_655 94.5(2) ?
O3 Ba2 O7 4_565 2_655 64.0(2) ?
O7 Ba2 O7 4 2_655 94.2(2) ?
O2 Ba2 O7 3_655 2_655 53.3(2) ?
O5 Ba2 O7 2_655 2_655 123.5(2) ?
O6 Ba2 Al2 . 2_655 169.4(2) ?
O4 Ba2 Al2 2_655 2_655 89.28(16) ?
O3 Ba2 Al2 2_655 2_655 32.9(2) ?
O2 Ba2 Al2 . 2_655 92.29(18) ?
O7 Ba2 Al2 4_565 2_655 97.50(17) ?
O3 Ba2 Al2 4_565 2_655 91.01(18) ?
O7 Ba2 Al2 4 2_655 95.72(16) ?
O2 Ba2 Al2 3_655 2_655 32.4(2) ?
O5 Ba2 Al2 2_655 2_655 97.66(16) ?
O7 Ba2 Al2 2_655 2_655 31.61(13) ?
O6 Ba2 Al1 . 2_655 76.57(18) ?
O4 Ba2 Al1 2_655 2_655 30.65(16) ?
O3 Ba2 Al1 2_655 2_655 86.39(18) ?
O2 Ba2 Al1 . 2_655 146.2(2) ?
O7 Ba2 Al1 4_565 2_655 89.81(15) ?
O3 Ba2 Al1 4_565 2_655 145.14(19) ?
O7 Ba2 Al1 4 2_655 91.91(15) ?
O2 Ba2 Al1 3_655 2_655 89.24(18) ?
O5 Ba2 Al1 2_655 2_655 30.48(14) ?
O7 Ba2 Al1 2_655 2_655 135.01(13) ?
Al2 Ba2 Al1 2_655 2_655 103.42(7) ?
O5 Ba3 O5 . 2_655 102.5(3) ?
O5 Ba3 O6 . 2_665 130.0(2) ?
O5 Ba3 O6 2_655 2_665 107.7(2) ?
O5 Ba3 O6 . 1_565 107.7(2) ?
O5 Ba3 O6 2_655 1_565 130.0(2) ?
O6 Ba3 O6 2_665 1_565 81.6(3) ?
O5 Ba3 O4 . 2_665 168.4(2) ?
O5 Ba3 O4 2_655 2_665 66.6(2) ?
O6 Ba3 O4 2_665 2_665 59.8(2) ?
O6 Ba3 O4 1_565 2_665 78.4(2) ?
O5 Ba3 O4 . 1_565 66.6(2) ?
O5 Ba3 O4 2_655 1_565 168.4(2) ?
O6 Ba3 O4 2_665 1_565 78.4(2) ?
O6 Ba3 O4 1_565 1_565 59.8(2) ?
O4 Ba3 O4 2_665 1_565 124.6(3) ?
O5 Ba3 O7 . 4_565 105.4(2) ?
O5 Ba3 O7 2_655 4_565 63.5(2) ?
O6 Ba3 O7 2_665 4_565 123.4(2) ?
O6 Ba3 O7 1_565 4_565 70.6(2) ?
O4 Ba3 O7 2_665 4_565 66.7(2) ?
O4 Ba3 O7 1_565 4_565 121.93(19) ?
O5 Ba3 O7 . 3_666 63.5(2) ?
O5 Ba3 O7 2_655 3_666 105.4(2) ?
O6 Ba3 O7 2_665 3_666 70.6(2) ?
O6 Ba3 O7 1_565 3_666 123.4(2) ?
O4 Ba3 O7 2_665 3_666 121.93(19) ?
O4 Ba3 O7 1_565 3_666 66.7(2) ?
O7 Ba3 O7 4_565 3_666 163.5(3) ?
O5 Ba3 Al1 . 2_665 159.67(16) ?
O5 Ba3 Al1 2_655 2_665 91.26(17) ?
O6 Ba3 Al1 2_665 2_665 29.76(16) ?
O6 Ba3 Al1 1_565 2_665 72.96(17) ?
O4 Ba3 Al1 2_665 2_665 31.00(15) ?
O4 Ba3 Al1 1_565 2_665 98.28(17) ?
O7 Ba3 Al1 4_565 2_665 94.04(15) ?
O7 Ba3 Al1 3_666 2_665 98.63(15) ?
O5 Ba3 Al1 . 1_565 91.26(17) ?
O5 Ba3 Al1 2_655 1_565 159.67(16) ?
O6 Ba3 Al1 2_665 1_565 72.96(16) ?
O6 Ba3 Al1 1_565 1_565 29.76(16) ?
O4 Ba3 Al1 2_665 1_565 98.28(17) ?
O4 Ba3 Al1 1_565 1_565 31.00(15) ?
O7 Ba3 Al1 4_565 1_565 98.63(15) ?
O7 Ba3 Al1 3_666 1_565 94.04(15) ?
Al1 Ba3 Al1 2_665 1_565 79.85(10) ?
O5 Ba3 Y1 . . 38.54(15) ?
O5 Ba3 Y1 2_655 . 130.36(15) ?
O6 Ba3 Y1 2_665 . 92.49(16) ?
O6 Ba3 Y1 1_565 . 96.86(15) ?
O4 Ba3 Y1 2_665 . 152.26(14) ?
O4 Ba3 Y1 1_565 . 38.28(14) ?
O7 Ba3 Y1 4_565 . 137.81(14) ?
O7 Ba3 Y1 3_666 . 39.47(14) ?
Al1 Ba3 Y1 2_665 . 121.36(6) ?
Al1 Ba3 Y1 1_565 . 69.18(5) ?
O5 Ba3 Y1 . 2_655 130.36(15) ?
O5 Ba3 Y1 2_655 2_655 38.54(15) ?
O6 Ba3 Y1 2_665 2_655 96.86(15) ?
O6 Ba3 Y1 1_565 2_655 92.49(15) ?
O4 Ba3 Y1 2_665 2_655 38.28(14) ?
O4 Ba3 Y1 1_565 2_655 152.26(14) ?
O7 Ba3 Y1 4_565 2_655 39.47(14) ?
O7 Ba3 Y1 3_666 2_655 137.81(14) ?
Al1 Ba3 Y1 2_665 2_655 69.18(5) ?
Al1 Ba3 Y1 1_565 2_655 121.36(6) ?
Y1 Ba3 Y1 . 2_655 167.65(4) ?
O1 Ba4 O1 4_565 3_566 171.5(3) ?
O1 Ba4 O5 4_565 . 102.7(2) ?
O1 Ba4 O5 3_566 . 72.7(2) ?
O1 Ba4 O5 4_565 2 72.7(2) ?
O1 Ba4 O5 3_566 2 102.7(2) ?
O5 Ba4 O5 . 2 116.5(3) ?
O1 Ba4 O8 4_565 . 85.74(16) ?
O1 Ba4 O8 3_566 . 85.74(16) ?
O5 Ba4 O8 . . 58.23(15) ?
O5 Ba4 O8 2 . 58.23(15) ?
O1 Ba4 O4 4_565 1_565 115.2(2) ?
O1 Ba4 O4 3_566 1_565 69.9(2) ?
O5 Ba4 O4 . 1_565 65.9(2) ?
O5 Ba4 O4 2 1_565 171.6(2) ?
O8 Ba4 O4 . 1_565 123.51(14) ?
O1 Ba4 O4 4_565 2_565 69.9(2) ?
O1 Ba4 O4 3_566 2_565 115.2(2) ?
O5 Ba4 O4 . 2_565 171.6(2) ?
O5 Ba4 O4 2 2_565 65.93(19) ?
O8 Ba4 O4 . 2_565 123.51(14) ?
O4 Ba4 O4 1_565 2_565 113.0(3) ?
O1 Ba4 O8 4_565 1_565 94.26(16) ?
O1 Ba4 O8 3_566 1_565 94.26(16) ?
O5 Ba4 O8 . 1_565 121.77(15) ?
O5 Ba4 O8 2 1_565 121.77(15) ?
O8 Ba4 O8 . 1_565 180.000000 ?
O4 Ba4 O8 1_565 1_565 56.49(14) ?
O4 Ba4 O8 2_565 1_565 56.49(14) ?
O1 Ba4 Al1 4_565 1_565 93.28(16) ?
O1 Ba4 Al1 3_566 1_565 94.01(17) ?
O5 Ba4 Al1 . 1_565 92.05(16) ?
O5 Ba4 Al1 2 1_565 150.09(16) ?
O8 Ba4 Al1 . 1_565 148.98(5) ?
O4 Ba4 Al1 1_565 1_565 31.60(15) ?
O4 Ba4 Al1 2_565 1_565 84.57(15) ?
O8 Ba4 Al1 1_565 1_565 31.02(5) ?
O1 Ba4 Al1 4_565 2_565 94.01(17) ?
O1 Ba4 Al1 3_566 2_565 93.28(16) ?
O5 Ba4 Al1 . 2_565 150.09(16) ?
O5 Ba4 Al1 2 2_565 92.05(16) ?
O8 Ba4 Al1 . 2_565 148.98(5) ?
O4 Ba4 Al1 1_565 2_565 84.57(15) ?
O4 Ba4 Al1 2_565 2_565 31.60(15) ?
O8 Ba4 Al1 1_565 2_565 31.02(5) ?
Al1 Ba4 Al1 1_565 2_565 62.04(11) ?
O1 Ba4 Al1 4_565 2 86.69(16) ?
O1 Ba4 Al1 3_566 2 85.97(17) ?
O5 Ba4 Al1 . 2 87.36(16) ?
O5 Ba4 Al1 2 2 30.44(15) ?
O8 Ba4 Al1 . 2 30.40(5) ?
O4 Ba4 Al1 1_565 2 147.99(15) ?
O4 Ba4 Al1 2_565 2 96.00(15) ?
O8 Ba4 Al1 1_565 2 149.60(5) ?
Al1 Ba4 Al1 1_565 2 179.38(6) ?
Al1 Ba4 Al1 2_565 2 118.58(9) ?
O1 Ba4 Al1 4_565 . 85.97(17) ?
O1 Ba4 Al1 3_566 . 86.69(16) ?
O5 Ba4 Al1 . . 30.44(15) ?
O5 Ba4 Al1 2 . 87.36(16) ?
O8 Ba4 Al1 . . 30.40(5) ?
O4 Ba4 Al1 1_565 . 96.00(15) ?
O4 Ba4 Al1 2_565 . 147.99(15) ?
O8 Ba4 Al1 1_565 . 149.60(5) ?
Al1 Ba4 Al1 1_565 . 118.58(9) ?
Al1 Ba4 Al1 2_565 . 179.38(6) ?
Al1 Ba4 Al1 2 . 60.80(10) ?
O3 Y1 O2 . 4_566 86.4(3) ?
O3 Y1 O4 . 1_565 174.8(3) ?
O2 Y1 O4 4_566 1_565 88.8(3) ?
O3 Y1 O5 . . 97.9(3) ?
O2 Y1 O5 4_566 . 175.2(3) ?
O4 Y1 O5 1_565 . 87.0(3) ?
O3 Y1 O7 . 3_666 93.5(3) ?
O2 Y1 O7 4_566 3_666 95.1(3) ?
O4 Y1 O7 1_565 3_666 88.9(3) ?
O5 Y1 O7 . 3_666 82.5(3) ?
O3 Y1 O1 . 3_566 91.0(3) ?
O2 Y1 O1 4_566 3_566 93.5(3) ?
O4 Y1 O1 1_565 3_566 87.2(3) ?
O5 Y1 O1 . 3_566 88.7(3) ?
O7 Y1 O1 3_666 3_566 170.5(3) ?
O3 Y1 Ba4 . . 126.1(2) ?
O2 Y1 Ba4 4_566 . 125.5(2) ?
O4 Y1 Ba4 1_565 . 55.73(19) ?
O5 Y1 Ba4 . . 53.4(2) ?
O7 Y1 Ba4 3_666 . 120.7(2) ?
O1 Y1 Ba4 3_566 . 50.33(17) ?
O3 Y1 Ba2 . 2_655 54.3(2) ?
O2 Y1 Ba2 4_566 2_655 123.3(2) ?
O4 Y1 Ba2 1_565 2_655 130.5(2) ?
O5 Y1 Ba2 . 2_655 58.5(2) ?
O7 Y1 Ba2 3_666 2_655 55.09(19) ?
O1 Y1 Ba2 3_566 2_655 122.40(18) ?
Ba4 Y1 Ba2 . 2_655 111.03(3) ?
O3 Y1 Ba2 . 2_665 126.6(2) ?
O2 Y1 Ba2 4_566 2_665 57.4(2) ?
O4 Y1 Ba2 1_565 2_665 51.6(2) ?
O5 Y1 Ba2 . 2_665 117.9(2) ?
O7 Y1 Ba2 3_666 2_665 57.10(19) ?
O1 Y1 Ba2 3_566 2_665 125.54(18) ?
Ba4 Y1 Ba2 . 2_665 107.22(3) ?
Ba2 Y1 Ba2 2_655 2_665 111.88(3) ?
O3 Y1 Ba3 . . 132.7(2) ?
O2 Y1 Ba3 4_566 . 125.2(2) ?
O4 Y1 Ba3 1_565 . 52.26(19) ?
O5 Y1 Ba3 . . 50.1(2) ?
O7 Y1 Ba3 3_666 . 53.9(2) ?
O1 Y1 Ba3 3_566 . 117.37(18) ?
Ba4 Y1 Ba3 . . 67.069(17) ?
Ba2 Y1 Ba3 2_655 . 78.33(3) ?
Ba2 Y1 Ba3 2_665 . 67.83(2) ?
O3 Y1 Ba1 . 2_565 122.9(2) ?
O2 Y1 Ba1 4_566 2_565 55.8(2) ?
O4 Y1 Ba1 1_565 2_565 52.21(19) ?
O5 Y1 Ba1 . 2_565 122.6(2) ?
O7 Y1 Ba1 3_666 2_565 127.11(19) ?
O1 Y1 Ba1 3_566 2_565 55.78(18) ?
Ba4 Y1 Ba1 . 2_565 69.69(2) ?
Ba2 Y1 Ba1 2_655 2_565 177.19(4) ?
Ba2 Y1 Ba1 2_665 2_565 70.16(2) ?
Ba3 Y1 Ba1 . 2_565 104.37(3) ?
O3 Y1 Ba2 . 4_566 54.6(2) ?
O2 Y1 Ba2 4_566 4_566 52.7(2) ?
O4 Y1 Ba2 1_565 4_566 123.4(2) ?
O5 Y1 Ba2 . 4_566 128.5(2) ?
O7 Y1 Ba2 3_666 4_566 60.4(2) ?
O1 Y1 Ba2 3_566 4_566 128.63(18) ?
Ba4 Y1 Ba2 . 4_566 178.12(3) ?
Ba2 Y1 Ba2 2_655 4_566 70.82(2) ?
Ba2 Y1 Ba2 2_665 4_566 72.01(2) ?
Ba3 Y1 Ba2 . 4_566 113.90(3) ?
Ba1 Y1 Ba2 2_565 4_566 108.44(3) ?
O6 Al1 O8 . . 106.4(3) ?
O6 Al1 O5 . . 124.3(4) ?
O8 Al1 O5 . . 103.1(4) ?
O6 Al1 O4 . . 108.8(4) ?
O8 Al1 O4 . . 105.0(4) ?
O5 Al1 O4 . . 107.5(4) ?
O6 Al1 Ba1 . 2 158.4(3) ?
O8 Al1 Ba1 . 2 62.87(9) ?
O5 Al1 Ba1 . 2 77.2(3) ?
O4 Al1 Ba1 . 2 60.3(3) ?
O6 Al1 Ba4 . 1_545 83.7(3) ?
O8 Al1 Ba4 . 1_545 63.0(3) ?
O5 Al1 Ba4 . 1_545 151.9(3) ?
O4 Al1 Ba4 . 1_545 58.2(3) ?
Ba1 Al1 Ba4 2 1_545 74.73(7) ?
O6 Al1 Ba3 . 1_545 55.2(3) ?
O8 Al1 Ba3 . 1_545 131.2(3) ?
O5 Al1 Ba3 . 1_545 124.9(3) ?
O4 Al1 Ba3 . 1_545 55.9(3) ?
Ba1 Al1 Ba3 2 1_545 116.04(9) ?
Ba4 Al1 Ba3 1_545 1_545 69.87(6) ?
O6 Al1 Ba4 . . 112.4(3) ?
O8 Al1 Ba4 . . 55.6(3) ?
O5 Al1 Ba4 . . 53.5(3) ?
O4 Al1 Ba4 . . 138.0(3) ?
Ba1 Al1 Ba4 2 . 78.14(7) ?
Ba4 Al1 Ba4 1_545 . 118.58(9) ?
Ba3 Al1 Ba4 1_545 . 165.66(10) ?
O6 Al1 Ba2 . 2_655 114.5(3) ?
O8 Al1 Ba2 . 2_655 138.01(14) ?
O5 Al1 Ba2 . 2_655 61.2(3) ?
O4 Al1 Ba2 . 2_655 53.4(3) ?
Ba1 Al1 Ba2 2 2_655 75.39(6) ?
Ba4 Al1 Ba2 1_545 2_655 111.54(9) ?
Ba3 Al1 Ba2 1_545 2_655 70.87(6) ?
Ba4 Al1 Ba2 . 2_655 113.11(9) ?
O6 Al1 Ba1 . . 51.4(3) ?
O8 Al1 Ba1 . . 56.24(9) ?
O5 Al1 Ba1 . . 122.6(3) ?
O4 Al1 Ba1 . . 128.7(3) ?
Ba1 Al1 Ba1 2 . 118.55(9) ?
Ba4 Al1 Ba1 1_545 . 71.76(6) ?
Ba3 Al1 Ba1 1_545 . 98.38(8) ?
Ba4 Al1 Ba1 . . 75.06(6) ?
Ba2 Al1 Ba1 2_655 . 165.69(10) ?
O7 Al2 O2 . 4_556 105.2(4) ?
O7 Al2 O1 . . 126.6(4) ?
O2 Al2 O1 4_556 . 107.3(4) ?
O7 Al2 O3 . . 104.0(4) ?
O2 Al2 O3 4_556 . 107.2(4) ?
O1 Al2 O3 . . 105.3(4) ?
O7 Al2 Ba2 . 2_655 72.8(3) ?
O2 Al2 Ba2 4_556 2_655 66.4(3) ?
O1 Al2 Ba2 . 2_655 160.2(3) ?
O3 Al2 Ba2 . 2_655 61.5(3) ?
O7 Al2 Ba1 . 2 149.8(3) ?
O2 Al2 Ba1 4_556 2 62.4(3) ?
O1 Al2 Ba1 . 2 83.5(2) ?
O3 Al2 Ba1 . 2 59.2(3) ?
Ba2 Al2 Ba1 2_655 2 76.97(7) ?
O7 Al2 Ba1 . 4_556 114.6(3) ?
O2 Al2 Ba1 4_556 4_556 51.7(3) ?
O1 Al2 Ba1 . 4_556 61.3(3) ?
O3 Al2 Ba1 . 4_556 139.4(3) ?
Ba2 Al2 Ba1 2_655 4_556 117.73(10) ?
Ba1 Al2 Ba1 2 4_556 80.54(7) ?
O7 Al2 Ba1 . 4_566 111.9(3) ?
O2 Al2 Ba1 4_556 4_566 141.7(3) ?
O1 Al2 Ba1 . 4_566 56.4(3) ?
O3 Al2 Ba1 . 4_566 55.4(3) ?
Ba2 Al2 Ba1 2_655 4_566 115.95(10) ?
Ba1 Al2 Ba1 2 4_566 80.48(7) ?
Ba1 Al2 Ba1 4_556 4_566 116.26(8) ?
O7 Al2 Ba2 . 4_566 54.7(3) ?
O2 Al2 Ba2 4_556 4_566 141.1(3) ?
O1 Al2 Ba2 . 4_566 111.2(3) ?
O3 Al2 Ba2 . 4_566 57.0(3) ?
Ba2 Al2 Ba2 2_655 4_566 75.29(7) ?
Ba1 Al2 Ba2 2 4_566 116.21(9) ?
Ba1 Al2 Ba2 4_556 4_566 161.75(10) ?
Ba1 Al2 Ba2 4_566 4_566 63.02(6) ?
O7 Al2 Ba2 . 4_556 57.5(3) ?
O2 Al2 Ba2 4_556 4_556 53.8(3) ?
O1 Al2 Ba2 . 4_556 115.8(3) ?
O3 Al2 Ba2 . 4_556 138.1(3) ?
Ba2 Al2 Ba2 2_655 4_556 76.70(6) ?
Ba1 Al2 Ba2 2 4_556 116.19(9) ?
Ba1 Al2 Ba2 4_556 4_556 63.13(6) ?
Ba1 Al2 Ba2 4_566 4_556 161.89(10) ?
Ba2 Al2 Ba2 4_566 4_556 111.38(8) ?
Al2 O1 Y1 . 3_566 140.7(4) ?
Al2 O1 Ba4 . 3_566 132.1(3) ?
Y1 O1 Ba4 3_566 3_566 86.3(2) ?
Al2 O1 Ba1 . 4_566 93.1(3) ?
Y1 O1 Ba1 3_566 4_566 86.8(2) ?
Ba4 O1 Ba1 3_566 4_566 99.3(2) ?
Al2 O1 Ba1 . 4_556 87.8(3) ?
Y1 O1 Ba1 3_566 4_556 83.5(2) ?
Ba4 O1 Ba1 3_566 4_556 90.6(2) ?
Ba1 O1 Ba1 4_566 4_556 165.6(3) ?
Al2 O2 Y1 4 4_565 164.1(6) ?
Al2 O2 Ba1 4 . 97.8(4) ?
Y1 O2 Ba1 4_565 . 97.4(3) ?
Al2 O2 Ba2 4 . 96.8(4) ?
Y1 O2 Ba2 4_565 . 89.9(3) ?
Ba1 O2 Ba2 . . 81.4(3) ?
Al2 O2 Ba1 4 3 86.3(4) ?
Y1 O2 Ba1 4_565 3 86.6(3) ?
Ba1 O2 Ba1 . 3 100.6(2) ?
Ba2 O2 Ba1 . 3 176.1(4) ?
Al2 O2 Ba2 4 3_655 81.2(3) ?
Y1 O2 Ba2 4_565 3_655 84.3(3) ?
Ba1 O2 Ba2 . 3_655 172.7(4) ?
Ba2 O2 Ba2 . 3_655 91.5(2) ?
Ba1 O2 Ba2 3 3_655 86.6(3) ?
Al2 O3 Y1 . . 172.5(5) ?
Al2 O3 Ba2 . 2_655 85.6(4) ?
Y1 O3 Ba2 . 2_655 86.9(3) ?
Al2 O3 Ba1 . 4_566 94.0(4) ?
Y1 O3 Ba1 . 4_566 93.5(3) ?
Ba2 O3 Ba1 2_655 4_566 168.4(3) ?
Al2 O3 Ba1 . 2 89.2(4) ?
Y1 O3 Ba1 . 2 90.0(3) ?
Ba2 O3 Ba1 2_655 2 91.4(3) ?
Ba1 O3 Ba1 4_566 2 100.2(3) ?
Al2 O3 Ba2 . 4_566 93.0(4) ?
Y1 O3 Ba2 . 4_566 88.1(3) ?
Ba2 O3 Ba2 2_655 4_566 90.7(2) ?
Ba1 O3 Ba2 4_566 4_566 77.7(2) ?
Ba1 O3 Ba2 2 4_566 177.1(4) ?
Al1 O4 Y1 . 1_545 173.8(5) ?
Al1 O4 Ba2 . 2_655 96.0(3) ?
Y1 O4 Ba2 1_545 2_655 89.6(2) ?
Al1 O4 Ba3 . 1_545 93.1(3) ?
Y1 O4 Ba3 1_545 1_545 89.5(2) ?
Ba2 O4 Ba3 2_655 1_545 90.3(2) ?
Al1 O4 Ba1 . 2 87.2(3) ?
Y1 O4 Ba1 1_545 2 89.8(2) ?
Ba2 O4 Ba1 2_655 2 93.8(2) ?
Ba3 O4 Ba1 1_545 2 175.8(3) ?
Al1 O4 Ba4 . 1_545 90.1(3) ?
Y1 O4 Ba4 1_545 1_545 84.4(2) ?
Ba2 O4 Ba4 2_655 1_545 173.0(3) ?
Ba3 O4 Ba4 1_545 1_545 86.02(19) ?
Ba1 O4 Ba4 2 1_545 89.8(2) ?
Al1 O5 Y1 . . 150.2(5) ?
Al1 O5 Ba3 . . 118.3(4) ?
Y1 O5 Ba3 . . 91.4(2) ?
Al1 O5 Ba4 . . 96.1(3) ?
Y1 O5 Ba4 . . 86.4(2) ?
Ba3 O5 Ba4 . . 89.5(2) ?
Al1 O5 Ba2 . 2_655 88.4(3) ?
Y1 O5 Ba2 . 2_655 82.4(2) ?
Ba3 O5 Ba2 . 2_655 101.8(3) ?
Ba4 O5 Ba2 . 2_655 164.2(3) ?
Al1 O6 Ba2 . . 150.9(5) ?
Al1 O6 Ba1 . . 100.1(3) ?
Ba2 O6 Ba1 . . 87.7(2) ?
Al1 O6 Ba3 . 1_545 95.0(3) ?
Ba2 O6 Ba3 . 1_545 97.3(2) ?
Ba1 O6 Ba3 . 1_545 138.7(3) ?
Al2 O7 Y1 . 3_666 156.6(5) ?
Al2 O7 Ba2 . 4_566 95.7(3) ?
Y1 O7 Ba2 3_666 4_566 84.5(2) ?
Al2 O7 Ba3 . 3_666 116.1(4) ?
Y1 O7 Ba3 3_666 3_666 86.6(2) ?
Ba2 O7 Ba3 4_566 3_666 101.3(2) ?
Al2 O7 Ba2 . 4_556 92.9(3) ?
Y1 O7 Ba2 3_666 4_556 83.2(2) ?
Ba2 O7 Ba2 4_566 4_556 165.9(3) ?
Ba3 O7 Ba2 3_666 4_556 84.8(2) ?
Al2 O7 Ba2 . 2_655 75.6(3) ?
Y1 O7 Ba2 3_666 2_655 81.1(2) ?
Ba2 O7 Ba2 4_566 2_655 85.5(2) ?
Ba3 O7 Ba2 3_666 2_655 165.4(3) ?
Ba2 O7 Ba2 4_556 2_655 85.8(2) ?
Al1 O8 Al1 2 . 172.0(7) ?
Al1 O8 Ba4 2 . 94.0(3) ?
Al1 O8 Ba4 . . 94.0(3) ?
Al1 O8 Ba1 2 . 85.22(10) ?
Al1 O8 Ba1 . . 94.17(11) ?
Ba4 O8 Ba1 . . 94.37(18) ?
Al1 O8 Ba1 2 2 94.17(11) ?
Al1 O8 Ba1 . 2 85.22(10) ?
Ba4 O8 Ba1 . 2 94.37(18) ?
Ba1 O8 Ba1 . 2 171.3(4) ?
Al1 O8 Ba4 2 1_545 86.0(3) ?
Al1 O8 Ba4 . 1_545 86.0(3) ?
Ba4 O8 Ba4 . 1_545 180.000000 ?
Ba1 O8 Ba4 . 1_545 85.63(18) ?
Ba1 O8 Ba4 2 1_545 85.63(18) ?
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
Ba1 O2 . 2.735(9) ?
Ba1 O6 . 2.814(8) ?
Ba1 O4 2 2.879(8) ?
Ba1 O3 4_565 2.882(9) ?
Ba1 O1 4_565 2.914(7) ?
Ba1 O3 2 2.921(9) ?
Ba1 O8 . 2.9563(10) ?
Ba1 O2 3 3.019(9) ?
Ba1 O1 4 3.032(7) ?
Ba1 Al1 2 3.310(3) ?
Ba1 Al2 2 3.400(3) ?
Ba1 Al2 4 3.454(3) ?
Ba2 O6 . 2.495(8) ?
Ba2 O4 2_655 2.804(8) ?
Ba2 O3 2_655 2.881(9) ?
Ba2 O2 . 2.914(9) ?
Ba2 O7 4_565 2.917(7) ?
Ba2 O3 4_565 2.989(9) ?
Ba2 O7 4 3.027(7) ?
Ba2 O2 3_655 3.032(9) ?
Ba2 O5 2_655 3.045(8) ?
Ba2 O7 2_655 3.226(8) ?
Ba2 Al2 2_655 3.269(3) ?
Ba2 Al1 2_655 3.475(3) ?
Ba3 O5 . 2.778(8) ?
Ba3 O5 2_655 2.778(8) ?
Ba3 O6 2_665 2.848(8) ?
Ba3 O6 1_565 2.848(8) ?
Ba3 O4 2_665 2.863(7) ?
Ba3 O4 1_565 2.863(7) ?
Ba3 O7 4_565 2.930(8) ?
Ba3 O7 3_666 2.930(8) ?
Ba3 Al1 2_665 3.454(3) ?
Ba3 Al1 1_565 3.454(3) ?
Ba3 Y1 . 3.6199(10) ?
Ba3 Y1 2_655 3.6199(10) ?
Ba4 O1 4_565 2.685(7) ?
Ba4 O1 3_566 2.685(7) ?
Ba4 O5 . 2.798(8) ?
Ba4 O5 2 2.798(8) ?
Ba4 O8 . 2.864(9) ?
Ba4 O4 1_565 2.891(8) ?
Ba4 O4 2_565 2.891(8) ?
Ba4 O8 1_565 3.035(9) ?
Ba4 Al1 1_565 3.399(3) ?
Ba4 Al1 2_565 3.399(3) ?
Ba4 Al1 2 3.462(3) ?
Ba4 Al1 . 3.462(3) ?
Y1 O3 . 2.219(10) ?
Y1 O2 4_566 2.229(10) ?
Y1 O4 1_565 2.242(7) ?
Y1 O5 . 2.256(7) ?
Y1 O7 3_666 2.305(7) ?
Y1 O1 3_566 2.393(7) ?
Al1 O6 . 1.721(8) ?
Al1 O8 . 1.756(3) ?
Al1 O5 . 1.764(8) ?
Al1 O4 . 1.781(8) ?
Al2 O7 . 1.770(7) ?
Al2 O2 4_556 1.770(11) ?
Al2 O1 . 1.776(8) ?
Al2 O3 . 1.782(10) ?
_cod_database_fobs_code 2312688