Perovskite-related structures of Ba<sub>2</sub>YAlO<sub>5</sub> and the β and α phases of Ba<sub>6</sub>Y<sub>2</sub>Al<sub>4</sub>O<sub>15</sub> containing AlO<sub>4</sub> tetrahedra.
Simura, Rayko; Suzuki, Yamato; Yamane, Hisanori; Acta crystallographica. Section C, Structural chemistry 79 (2023) 464–471; doi:10.1107/S2053229623008860

data_2312686
_publ_section_title
;
 Perovskite-related structures of Ba<sub>2</sub>YAlO<sub>5</sub> and the
 &#x3b2; and &#x3b1; phases of
 Ba<sub>6</sub>Y<sub>2</sub>Al<sub>4</sub>O<sub>15</sub> containing
 AlO<sub>4</sub> 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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0254P)^2^+2.5566P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_shelx_hkl_checksum              72895
_shelx_res_checksum              13433
_cod_database_fobs_code 2312686