Crystal structures of the triple perovskites Ba<sub>2</sub>K<sub>2</sub>Te<sub>2</sub>O<sub>9</sub> and Ba<sub>2</sub>KNaTe<sub>2</sub>O<sub>9</sub>, and redetermination of the double perovskite Ba<sub>2</sub>CaTeO<sub>6</sub>.
Weil, Matthias; Acta crystallographica. Section E, Crystallographic communications 74 (2018) 1006–1009; doi:10.1107/S2056989018009064

data_2311579
_publ_section_title
;
 Crystal structures of the triple perovskites
 Ba<sub>2</sub>K<sub>2</sub>Te<sub>2</sub>O<sub>9</sub> and
 Ba<sub>2</sub>KNaTe<sub>2</sub>O<sub>9</sub>, and redetermination of the
 double perovskite Ba<sub>2</sub>CaTeO<sub>6</sub>.
;
_journal_coeditor_code           PJ2054
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1006
_journal_page_last               1009
_journal_paper_doi               10.1107/S2056989018009064
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Ba2 Ca Te O6'
_chemical_formula_moiety         'Ba2 Ca O6 Te'
_chemical_formula_sum            'Ba2 Ca O6 Te'
_chemical_formula_weight         538.36
_chemical_name_systematic
;
Dibarium calcium hexaoxidotellurate
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3536(14)
_cell_length_b                   8.3536(14)
_cell_length_c                   8.3536(14)
_cell_measurement_reflns_used    5256
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.429
_cell_measurement_theta_min      4.223
_cell_volume                     582.94(17)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
ATOMS for Windows (Dowty, 2006)
;
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publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution    'coordinates taken from isotypic compound'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f- and \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1390
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11194
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.807
_diffrn_reflns_theta_min         4.225
_exptl_absorpt_coefficient_mu    19.175
_exptl_absorpt_correction_T_max  0.7480
_exptl_absorpt_correction_T_min  0.5142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    6.134
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.867
_refine_diff_density_min         -1.677
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.325
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0194
_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^)+(0.0237P)^2^+1.8403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0486
_reflns_number_gt                131
_reflns_number_total             131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj2054sup1.cif
_cod_data_source_block           III
_cod_original_cell_volume        582.9(3)
_cod_database_code               2311579
_shelx_hkl_checksum              53638
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