#------------------------------------------------------------------------------
#$Date: 2024-11-07 05:02:36 +0200 (Thu, 07 Nov 2024) $
#$Revision: 295819 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312686.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_2312686
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          'Ba2 Y Al O5'
_chemical_formula_moiety         'Al Ba2 O5 Y'
_chemical_formula_sum            'Al Ba2 O5 Y'
_chemical_formula_weight         470.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_audit_creation_method           'APEX4 v2021.10-0'
_cell_angle_alpha                90
_cell_angle_beta                 117.249(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2333(7)
_cell_length_b                   6.0254(5)
_cell_length_c                   7.4294(7)
_cell_measurement_reflns_used    5316
_cell_measurement_temperature    301.(2)
_cell_measurement_theta_max      30.5323
_cell_measurement_theta_min      3.0839
_cell_volume                     287.87(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      301.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            720
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    23.616
_exptl_absorpt_correction_T_max  0.52
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2019)
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    5.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       granular
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.032
_refine_diff_density_max         2.140
_refine_diff_density_min         -1.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         720
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0280
_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/[σ²(Fo²)+(0.0254P)²+2.5566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                702
_reflns_number_total             720
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            op3025sup1.cif
_cod_data_source_block           Ba2YAlO5
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2312686
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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 0.62707(9) 0.250000 0.88416(9) 0.00711(17) Uani d 1 . .
Ba Ba2 0.16650(9) 0.250000 0.36487(9) 0.00805(18) Uani d 1 . .
Y Y1 0.10656(14) 0.250000 0.85782(14) 0.0047(2) Uani d 1 . .
Al Al1 0.6730(4) 0.250000 0.3377(5) 0.0062(6) Uani d 1 . .
O O1 0.7722(9) 0.0100(11) 0.2756(9) 0.0213(12) Uani d 1 . .
O O2 0.7496(11) 0.250000 0.5993(12) 0.0125(15) Uani d 1 . .
O O3 0.4040(11) 0.250000 0.1689(11) 0.0113(15) Uani d 1 . .
O O4 0.000000 0.000000 0.000000 0.0228(18) Uani d 1 . .
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 O4 . 2_656 67.94(13) ?
O2 Ba1 O4 . 1_656 67.94(13) ?
O4 Ba1 O4 2_656 1_656 63.647(14) ?
O2 Ba1 O1 . 4_566 133.24(16) ?
O4 Ba1 O1 2_656 4_566 65.63(11) ?
O4 Ba1 O1 1_656 4_566 95.74(12) ?
O2 Ba1 O1 . 1_556 133.24(16) ?
O4 Ba1 O1 2_656 1_556 95.74(12) ?
O4 Ba1 O1 1_656 1_556 65.63(11) ?
O1 Ba1 O1 4_566 1_556 58.2(2) ?
O2 Ba1 O1 . 3_656 107.29(18) ?
O4 Ba1 O1 2_656 3_656 174.99(12) ?
O4 Ba1 O1 1_656 3_656 116.58(12) ?
O1 Ba1 O1 4_566 3_656 118.92(9) ?
O1 Ba1 O1 1_556 3_656 88.73(16) ?
O2 Ba1 O1 . 2_656 107.29(17) ?
O4 Ba1 O1 2_656 2_656 116.58(12) ?
O4 Ba1 O1 1_656 2_656 174.99(12) ?
O1 Ba1 O1 4_566 2_656 88.73(16) ?
O1 Ba1 O1 1_556 2_656 118.92(9) ?
O1 Ba1 O1 3_656 2_656 62.7(2) ?
O2 Ba1 O3 . 3_656 85.87(14) ?
O4 Ba1 O3 2_656 3_656 124.50(13) ?
O4 Ba1 O3 1_656 3_656 61.25(13) ?
O1 Ba1 O3 4_566 3_656 125.58(19) ?
O1 Ba1 O3 1_556 3_656 67.44(19) ?
O1 Ba1 O3 3_656 3_656 55.34(17) ?
O1 Ba1 O3 2_656 3_656 117.70(18) ?
O2 Ba1 O3 . 3_666 85.87(14) ?
O4 Ba1 O3 2_656 3_666 61.25(13) ?
O4 Ba1 O3 1_656 3_666 124.50(13) ?
O1 Ba1 O3 4_566 3_666 67.44(19) ?
O1 Ba1 O3 1_556 3_666 125.58(19) ?
O1 Ba1 O3 3_656 3_666 117.70(17) ?
O1 Ba1 O3 2_656 3_666 55.34(17) ?
O3 Ba1 O3 3_656 3_666 166.6(3) ?
O2 Ba1 O3 . 1_556 170.7(2) ?
O4 Ba1 O3 2_656 1_556 119.61(10) ?
O4 Ba1 O3 1_656 1_556 119.61(10) ?
O1 Ba1 O3 4_566 1_556 53.98(15) ?
O1 Ba1 O3 1_556 1_556 53.98(15) ?
O1 Ba1 O3 3_656 1_556 64.97(15) ?
O1 Ba1 O3 2_656 1_556 64.97(15) ?
O3 Ba1 O3 3_656 1_556 93.23(14) ?
O3 Ba1 O3 3_666 1_556 93.23(14) ?
O2 Ba1 Al1 . 1_556 157.41(17) ?
O4 Ba1 Al1 2_656 1_556 93.09(5) ?
O4 Ba1 Al1 1_656 1_556 93.09(5) ?
O1 Ba1 Al1 4_566 1_556 32.76(12) ?
O1 Ba1 Al1 1_556 1_556 32.76(12) ?
O1 Ba1 Al1 3_656 1_556 91.90(12) ?
O1 Ba1 Al1 2_656 1_556 91.90(12) ?
O3 Ba1 Al1 3_656 1_556 95.84(14) ?
O3 Ba1 Al1 3_666 1_556 95.84(14) ?
O3 Ba1 Al1 1_556 1_556 31.92(14) ?
O2 Ba1 Y1 . 1_655 42.60(16) ?
O4 Ba1 Y1 2_656 1_655 37.598(11) ?
O4 Ba1 Y1 1_656 1_655 37.598(11) ?
O1 Ba1 Y1 4_566 1_655 97.88(11) ?
O1 Ba1 Y1 1_556 1_655 97.88(11) ?
O1 Ba1 Y1 3_656 1_655 139.53(11) ?
O1 Ba1 Y1 2_656 1_655 139.53(11) ?
O3 Ba1 Y1 3_656 1_655 90.51(13) ?
O3 Ba1 Y1 3_666 1_655 90.51(13) ?
O3 Ba1 Y1 1_556 1_655 146.73(13) ?
Al1 Ba1 Y1 1_556 1_655 114.81(5) ?
O3 Ba2 O4 . . 65.43(12) ?
O3 Ba2 O4 . 2 65.43(12) ?
O4 Ba2 O4 . 2 64.010(14) ?
O3 Ba2 O1 . 2_656 128.04(16) ?
O4 Ba2 O1 . 2_656 165.36(11) ?
O4 Ba2 O1 2 2_656 113.87(12) ?
O3 Ba2 O1 . 3_656 128.04(16) ?
O4 Ba2 O1 . 3_656 113.87(12) ?
O4 Ba2 O1 2 3_656 165.36(11) ?
O1 Ba2 O1 2_656 3_656 64.2(2) ?
O3 Ba2 O1 . 1_455 130.94(16) ?
O4 Ba2 O1 . 1_455 65.63(11) ?
O4 Ba2 O1 2 1_455 95.75(12) ?
O1 Ba2 O1 2_656 1_455 100.98(11) ?
O1 Ba2 O1 3_656 1_455 71.13(18) ?
O3 Ba2 O1 . 4_465 130.94(16) ?
O4 Ba2 O1 . 4_465 95.75(12) ?
O4 Ba2 O1 2 4_465 65.63(11) ?
O1 Ba2 O1 2_656 4_465 71.13(18) ?
O1 Ba2 O1 3_656 4_465 100.98(11) ?
O1 Ba2 O1 1_455 4_465 57.9(2) ?
O3 Ba2 O2 . 3_666 84.13(14) ?
O4 Ba2 O2 . 3_666 125.82(15) ?
O4 Ba2 O2 2 3_666 62.73(14) ?
O1 Ba2 O2 2_656 3_666 57.10(19) ?
O1 Ba2 O2 3_656 3_666 120.15(19) ?
O1 Ba2 O2 1_455 3_666 128.80(18) ?
O1 Ba2 O2 4_465 3_666 70.98(18) ?
O3 Ba2 O2 . 3_656 84.13(14) ?
O4 Ba2 O2 . 3_656 62.73(14) ?
O4 Ba2 O2 2 3_656 125.82(15) ?
O1 Ba2 O2 2_656 3_656 120.15(19) ?
O1 Ba2 O2 3_656 3_656 57.10(19) ?
O1 Ba2 O2 1_455 3_656 70.98(18) ?
O1 Ba2 O2 4_465 3_656 128.80(18) ?
O2 Ba2 O2 3_666 3_656 159.7(3) ?
O3 Ba2 Al1 . 1_455 148.56(16) ?
O4 Ba2 Al1 . 1_455 88.23(4) ?
O4 Ba2 Al1 2 1_455 88.23(4) ?
O1 Ba2 Al1 2_656 1_455 77.15(12) ?
O1 Ba2 Al1 3_656 1_455 77.15(12) ?
O1 Ba2 Al1 1_455 1_455 30.50(12) ?
O1 Ba2 Al1 4_465 1_455 30.50(12) ?
O2 Ba2 Al1 3_666 1_455 99.33(13) ?
O2 Ba2 Al1 3_656 1_455 99.33(13) ?
O3 Ba2 Y1 . 3_556 95.93(8) ?
O4 Ba2 Y1 . 3_556 37.545(15) ?
O4 Ba2 Y1 2 3_556 95.88(2) ?
O1 Ba2 Y1 2_656 3_556 133.66(11) ?
O1 Ba2 Y1 3_656 3_556 78.07(12) ?
O1 Ba2 Y1 1_455 3_556 38.64(11) ?
O1 Ba2 Y1 4_465 3_556 92.08(12) ?
O2 Ba2 Y1 3_666 3_556 156.55(14) ?
O2 Ba2 Y1 3_656 3_556 41.80(14) ?
Al1 Ba2 Y1 1_455 3_556 68.77(3) ?
O3 Ba2 Y1 . 3_566 95.93(8) ?
O4 Ba2 Y1 . 3_566 95.88(2) ?
O4 Ba2 Y1 2 3_566 37.545(15) ?
O1 Ba2 Y1 2_656 3_566 78.07(12) ?
O1 Ba2 Y1 3_656 3_566 133.66(11) ?
O1 Ba2 Y1 1_455 3_566 92.08(12) ?
O1 Ba2 Y1 4_465 3_566 38.64(11) ?
O2 Ba2 Y1 3_666 3_566 41.80(14) ?
O2 Ba2 Y1 3_656 3_566 156.55(14) ?
Al1 Ba2 Y1 1_455 3_566 68.77(3) ?
Y1 Ba2 Y1 3_556 3_566 115.27(3) ?
O4 Y1 O4 2_556 1_556 87.74(3) ?
O4 Y1 O1 2_556 3_656 177.55(16) ?
O4 Y1 O1 1_556 3_656 91.62(16) ?
O4 Y1 O1 2_556 2_656 91.62(16) ?
O4 Y1 O1 1_556 2_656 177.55(16) ?
O1 Y1 O1 3_656 2_656 88.9(3) ?
O4 Y1 O3 2_556 1_556 83.67(13) ?
O4 Y1 O3 1_556 1_556 83.67(13) ?
O1 Y1 O3 3_656 1_556 93.9(2) ?
O1 Y1 O3 2_656 1_556 93.9(2) ?
O4 Y1 O2 2_556 1_455 84.17(13) ?
O4 Y1 O2 1_556 1_455 84.17(13) ?
O1 Y1 O2 3_656 1_455 98.1(2) ?
O1 Y1 O2 2_656 1_455 98.1(2) ?
O3 Y1 O2 1_556 1_455 163.1(3) ?
O4 Y1 Ba1 2_556 1_455 53.31(2) ?
O4 Y1 Ba1 1_556 1_455 53.31(2) ?
O1 Y1 Ba1 3_656 1_455 127.86(16) ?
O1 Y1 Ba1 2_656 1_455 127.86(16) ?
O3 Y1 Ba1 1_556 1_455 115.22(18) ?
O2 Y1 Ba1 1_455 1_455 47.88(18) ?
O4 Y1 Ba2 2_556 3_556 124.51(3) ?
O4 Y1 Ba2 1_556 3_556 52.828(15) ?
O1 Y1 Ba2 3_656 3_556 56.57(16) ?
O1 Y1 Ba2 2_656 3_556 129.22(16) ?
O3 Y1 Ba2 1_556 3_556 121.63(3) ?
O2 Y1 Ba2 1_455 3_556 57.79(2) ?
Ba1 Y1 Ba2 1_455 3_556 71.287(18) ?
O4 Y1 Ba2 2_556 3_566 52.828(15) ?
O4 Y1 Ba2 1_556 3_566 124.51(3) ?
O1 Y1 Ba2 3_656 3_566 129.22(16) ?
O1 Y1 Ba2 2_656 3_566 56.57(15) ?
O3 Y1 Ba2 1_556 3_566 121.63(3) ?
O2 Y1 Ba2 1_455 3_566 57.79(2) ?
Ba1 Y1 Ba2 1_455 3_566 71.287(18) ?
Ba2 Y1 Ba2 3_556 3_566 115.27(3) ?
O4 Y1 Ba2 2_556 1_556 52.36(2) ?
O4 Y1 Ba2 1_556 1_556 52.36(2) ?
O1 Y1 Ba2 3_656 1_556 125.57(16) ?
O1 Y1 Ba2 2_656 1_556 125.57(16) ?
O3 Y1 Ba2 1_556 1_556 49.10(18) ?
O2 Y1 Ba2 1_455 1_556 114.00(18) ?
Ba1 Y1 Ba2 1_455 1_556 66.12(2) ?
Ba2 Y1 Ba2 3_556 1_556 105.185(18) ?
Ba2 Y1 Ba2 3_566 1_556 105.185(18) ?
O4 Y1 Ba1 2_556 3_667 52.161(15) ?
O4 Y1 Ba1 1_556 3_667 122.76(3) ?
O1 Y1 Ba1 3_656 3_667 126.61(16) ?
O1 Y1 Ba1 2_656 3_667 55.22(16) ?
O3 Y1 Ba1 1_556 3_667 56.480(17) ?
O2 Y1 Ba1 1_455 3_667 122.58(3) ?
Ba1 Y1 Ba1 1_455 3_667 105.47(2) ?
Ba2 Y1 Ba1 3_556 3_667 175.48(3) ?
Ba2 Y1 Ba1 3_566 3_667 65.780(13) ?
Ba2 Y1 Ba1 1_556 3_667 70.409(18) ?
O4 Y1 Ba1 2_556 3_657 122.76(3) ?
O4 Y1 Ba1 1_556 3_657 52.161(15) ?
O1 Y1 Ba1 3_656 3_657 55.22(16) ?
O1 Y1 Ba1 2_656 3_657 126.61(16) ?
O3 Y1 Ba1 1_556 3_657 56.480(18) ?
O2 Y1 Ba1 1_455 3_657 122.58(3) ?
Ba1 Y1 Ba1 1_455 3_657 105.47(2) ?
Ba2 Y1 Ba1 3_556 3_657 65.780(13) ?
Ba2 Y1 Ba1 3_566 3_657 175.48(3) ?
Ba2 Y1 Ba1 1_556 3_657 70.409(17) ?
Ba1 Y1 Ba1 3_667 3_657 112.81(3) ?
O2 Al1 O1 . . 109.2(2) ?
O2 Al1 O1 . 4_565 109.2(2) ?
O1 Al1 O1 . 4_565 109.9(4) ?
O2 Al1 O3 . . 118.1(4) ?
O1 Al1 O3 . . 105.2(3) ?
O1 Al1 O3 4_565 . 105.2(3) ?
O2 Al1 Ba1 . 1_554 169.0(3) ?
O1 Al1 Ba1 . 1_554 65.7(2) ?
O1 Al1 Ba1 4_565 1_554 65.7(2) ?
O3 Al1 Ba1 . 1_554 72.9(3) ?
O2 Al1 Ba2 . 1_655 98.0(3) ?
O1 Al1 Ba2 . 1_655 59.1(2) ?
O1 Al1 Ba2 4_565 1_655 59.1(2) ?
O3 Al1 Ba2 . 1_655 143.9(3) ?
Ba1 Al1 Ba2 1_554 1_655 70.95(6) ?
O2 Al1 Ba2 . 3_666 58.14(6) ?
O1 Al1 Ba2 . 3_666 142.2(2) ?
O1 Al1 Ba2 4_565 3_666 54.5(2) ?
O3 Al1 Ba2 . 3_666 112.11(12) ?
Ba1 Al1 Ba2 1_554 3_666 119.37(5) ?
Ba2 Al1 Ba2 1_655 3_666 86.01(5) ?
O2 Al1 Ba2 . 3_656 58.14(6) ?
O1 Al1 Ba2 . 3_656 54.5(2) ?
O1 Al1 Ba2 4_565 3_656 142.2(2) ?
O3 Al1 Ba2 . 3_656 112.11(12) ?
Ba1 Al1 Ba2 1_554 3_656 119.37(5) ?
Ba2 Al1 Ba2 1_655 3_656 86.01(5) ?
Ba2 Al1 Ba2 3_666 3_656 113.63(8) ?
O2 Al1 Ba1 . 3_656 108.74(13) ?
O1 Al1 Ba1 . 3_656 55.5(2) ?
O1 Al1 Ba1 4_565 3_656 142.1(2) ?
O3 Al1 Ba1 . 3_656 56.21(5) ?
Ba1 Al1 Ba1 1_554 3_656 76.84(5) ?
Ba2 Al1 Ba1 1_655 3_656 114.17(5) ?
Ba2 Al1 Ba1 3_666 3_656 158.32(9) ?
Ba2 Al1 Ba1 3_656 3_656 62.791(16) ?
O2 Al1 Ba1 . 3_666 108.74(13) ?
O1 Al1 Ba1 . 3_666 142.1(2) ?
O1 Al1 Ba1 4_565 3_666 55.5(2) ?
O3 Al1 Ba1 . 3_666 56.21(4) ?
Ba1 Al1 Ba1 1_554 3_666 76.84(5) ?
Ba2 Al1 Ba1 1_655 3_666 114.17(5) ?
Ba2 Al1 Ba1 3_666 3_666 62.791(16) ?
Ba2 Al1 Ba1 3_656 3_666 158.32(9) ?
Ba1 Al1 Ba1 3_656 3_666 111.86(8) ?
O2 Al1 Ba2 . . 76.3(3) ?
O1 Al1 Ba2 . . 122.4(2) ?
O1 Al1 Ba2 4_565 . 122.4(2) ?
O3 Al1 Ba2 . . 41.8(3) ?
Ba1 Al1 Ba2 1_554 . 114.74(8) ?
Ba2 Al1 Ba2 1_655 . 174.31(10) ?
Ba2 Al1 Ba2 3_666 . 90.88(6) ?
Ba2 Al1 Ba2 3_656 . 90.88(6) ?
Ba1 Al1 Ba2 3_656 . 68.31(4) ?
Ba1 Al1 Ba2 3_666 . 68.31(4) ?
Al1 O1 Y1 . 3_656 167.8(4) ?
Al1 O1 Ba2 . 3_656 96.3(2) ?
Y1 O1 Ba2 3_656 3_656 95.9(2) ?
Al1 O1 Ba1 . 1_554 81.6(2) ?
Y1 O1 Ba1 3_656 1_554 86.66(18) ?
Ba2 O1 Ba1 3_656 1_554 169.3(2) ?
Al1 O1 Ba2 . 1_655 90.4(3) ?
Y1 O1 Ba2 3_656 1_655 84.79(17) ?
Ba2 O1 Ba2 3_656 1_655 108.87(18) ?
Ba1 O1 Ba2 1_554 1_655 81.69(16) ?
Al1 O1 Ba1 . 3_656 95.6(2) ?
Y1 O1 Ba1 3_656 3_656 87.8(2) ?
Ba2 O1 Ba1 3_656 3_656 78.47(15) ?
Ba1 O1 Ba1 1_554 3_656 91.27(16) ?
Ba2 O1 Ba1 1_655 3_656 170.0(2) ?
Al1 O2 Y1 . 1_655 124.1(4) ?
Al1 O2 Ba1 . . 146.4(4) ?
Y1 O2 Ba1 1_655 . 89.5(2) ?
Al1 O2 Ba2 . 3_666 92.62(15) ?
Y1 O2 Ba2 1_655 3_666 80.41(14) ?
Ba1 O2 Ba2 . 3_666 93.22(15) ?
Al1 O2 Ba2 . 3_656 92.62(15) ?
Y1 O2 Ba2 1_655 3_656 80.41(14) ?
Ba1 O2 Ba2 . 3_656 93.22(15) ?
Ba2 O2 Ba2 3_666 3_656 159.7(3) ?
Al1 O3 Y1 . 1_554 157.1(4) ?
Al1 O3 Ba2 . . 112.4(4) ?
Y1 O3 Ba2 1_554 . 90.5(2) ?
Al1 O3 Ba1 . 3_656 94.83(13) ?
Y1 O3 Ba1 1_554 3_656 83.75(14) ?
Ba2 O3 Ba1 . 3_656 92.42(14) ?
Al1 O3 Ba1 . 3_666 94.83(13) ?
Y1 O3 Ba1 1_554 3_666 83.75(14) ?
Ba2 O3 Ba1 . 3_666 92.42(14) ?
Ba1 O3 Ba1 3_656 3_666 166.6(3) ?
Al1 O3 Ba1 . 1_554 75.2(3) ?
Y1 O3 Ba1 1_554 1_554 81.9(2) ?
Ba2 O3 Ba1 . 1_554 172.4(3) ?
Ba1 O3 Ba1 3_656 1_554 86.77(14) ?
Ba1 O3 Ba1 3_666 1_554 86.77(14) ?
Y1 O4 Y1 3_556 1_554 180.00(4) ?
Y1 O4 Ba2 3_556 3 90.37(2) ?
Y1 O4 Ba2 1_554 3 89.63(2) ?
Y1 O4 Ba2 3_556 . 89.63(2) ?
Y1 O4 Ba2 1_554 . 90.37(2) ?
Ba2 O4 Ba2 3 . 180.000(17) ?
Y1 O4 Ba1 3_556 3_656 89.10(2) ?
Y1 O4 Ba1 1_554 3_656 90.90(2) ?
Ba2 O4 Ba1 3 3_656 86.399(15) ?
Ba2 O4 Ba1 . 3_656 93.601(15) ?
Y1 O4 Ba1 3_556 1_454 90.90(2) ?
Y1 O4 Ba1 1_554 1_454 89.10(2) ?
Ba2 O4 Ba1 3 1_454 93.601(15) ?
Ba2 O4 Ba1 . 1_454 86.399(15) ?
Ba1 O4 Ba1 3_656 1_454 180.000000 ?
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 . 2.642(8) ?
Ba1 O4 2_656 2.8567(5) ?
Ba1 O4 1_656 2.8567(5) ?
Ba1 O1 4_566 2.976(6) ?
Ba1 O1 1_556 2.976(6) ?
Ba1 O1 3_656 3.010(6) ?
Ba1 O1 2_656 3.010(6) ?
Ba1 O3 3_656 3.0334(10) ?
Ba1 O3 3_666 3.0334(10) ?
Ba1 O3 1_556 3.194(8) ?
Ba1 Al1 1_556 3.231(3) ?
Ba1 Y1 1_655 3.5622(11) ?
Ba2 O3 . 2.713(7) ?
Ba2 O4 . 2.8422(5) ?
Ba2 O4 2 2.8422(5) ?
Ba2 O1 2_656 2.950(6) ?
Ba2 O1 3_656 2.950(6) ?
Ba2 O1 1_455 2.989(6) ?
Ba2 O1 4_465 2.989(6) ?
Ba2 O2 3_666 3.0606(13) ?
Ba2 O2 3_656 3.0606(13) ?
Ba2 Al1 1_455 3.482(3) ?
Ba2 Y1 3_556 3.5668(7) ?
Ba2 Y1 3_566 3.5668(7) ?
Y1 O4 2_556 2.1736(6) ?
Y1 O4 1_556 2.1736(6) ?
Y1 O1 3_656 2.236(6) ?
Y1 O1 2_656 2.236(6) ?
Y1 O3 1_556 2.328(7) ?
Y1 O2 1_455 2.411(7) ?
Al1 O2 . 1.760(8) ?
Al1 O1 . 1.767(6) ?
Al1 O1 4_565 1.767(6) ?
Al1 O3 . 1.767(8) ?

_cod_database_fobs_code 2312686
