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_2311577
_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 K2 Te2 O9'
_chemical_formula_moiety         'Ba2 K2 O9 Te2'
_chemical_formula_sum            'Ba2 K2 O9 Te2'
_chemical_formula_weight         752.08
_chemical_name_systematic
;
Dibarium dipotassium nonaoxidoditellurate
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.047(3)
_cell_length_b                   6.047(3)
_cell_length_c                   16.479(9)
_cell_measurement_reflns_used    9371
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      42.061
_cell_measurement_theta_min      3.891
_cell_volume                     521.8(5)
_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)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution    'coordinates taken from an isotypic compound'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21821
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         42.062
_diffrn_reflns_theta_min         3.891
_exptl_absorpt_coefficient_mu    13.802
_exptl_absorpt_correction_T_max  .7483
_exptl_absorpt_correction_T_min  .4883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.786
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.897
_refine_diff_density_min         -2.022
_refine_ls_extinction_coef       0.0138(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0153
_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^)+(0.0151P)^2^+0.8791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0348
_refine_ls_wR_factor_ref         0.0359
_reflns_number_gt                676
_reflns_number_total             754
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj2054sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        521.8(6)
_cod_database_code               2311577
_shelx_hkl_checksum              90943
_shelx_res_checksum              33156