#------------------------------------------------------------------------------
#$Date: 2019-12-25 23:09:03 +0200 (Wed, 25 Dec 2019) $
#$Revision: 245998 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/15/2311577.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_2311577
loop_
_publ_author_name
'Weil, Matthias'
_publ_section_title
;
 Crystal structures of the triple perovskites
 Ba₂K₂Te₂O₉ and
 Ba₂KNaTe₂O₉, and redetermination of the
 double perovskite Ba₂CaTeO₆.
;
_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       'ω- and φ-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
;
(SADABS; 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0151P)²+0.8791P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            pj2054sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        521.8(6)
_cod_database_code               2311577
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -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
K K1 0.3333 0.6667 0.87422(7) 0.02257(17) Uani d 1
Ba Ba1 0.0000 0.0000 0.2500 0.00960(5) Uani d 1
Te Te1 0.3333 0.6667 0.16206(2) 0.00664(4) Uani d 1
Ba Ba2 0.0000 0.0000 0.0000 0.00851(5) Uani d 1
O O1 0.47142(19) 0.9428(4) 0.2500 0.0117(3) Uani d 1
O O2 0.17636(16) 0.3527(3) 0.38974(10) 0.0198(3) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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'
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
O1 K1 O1 14_456 13_676 75.48(6)
O1 K1 O1 14_456 15_656 75.48(6)
O1 K1 O1 13_676 15_656 75.48(6)
O1 K1 O2 14_456 5_565 94.78(4)
O1 K1 O2 13_676 5_565 55.82(4)
O1 K1 O2 15_656 5_565 131.10(5)
O1 K1 O2 14_456 4_565 55.82(4)
O1 K1 O2 13_676 4_565 94.78(4)
O1 K1 O2 15_656 4_565 131.10(5)
O2 K1 O2 5_565 4_565 63.59(6)
O1 K1 O2 14_456 6_665 131.10(5)
O1 K1 O2 13_676 6_665 55.82(4)
O1 K1 O2 15_656 6_665 94.77(4)
O2 K1 O2 5_565 6_665 55.94(7)
O2 K1 O2 4_565 6_665 119.299(12)
O1 K1 O2 14_456 6 55.82(4)
O1 K1 O2 13_676 6 131.10(5)
O1 K1 O2 15_656 6 94.78(4)
O2 K1 O2 5_565 6 119.299(12)
O2 K1 O2 4_565 6 55.94(7)
O2 K1 O2 6_665 6 169.60(8)
O1 K1 O2 14_456 4_665 131.10(5)
O1 K1 O2 13_676 4_665 94.78(4)
O1 K1 O2 15_656 4_665 55.82(4)
O2 K1 O2 5_565 4_665 119.298(12)
O2 K1 O2 4_565 4_665 169.60(8)
O2 K1 O2 6_665 4_665 63.59(6)
O2 K1 O2 6 4_665 119.297(12)
O1 K1 O2 14_456 5 94.78(4)
O1 K1 O2 13_676 5 131.10(5)
O1 K1 O2 15_656 5 55.82(4)
O2 K1 O2 5_565 5 169.60(8)
O2 K1 O2 4_565 5 119.298(12)
O2 K1 O2 6_665 5 119.297(12)
O2 K1 O2 6 5 63.59(6)
O2 K1 O2 4_665 5 55.93(7)
O2 Ba1 O2 18_556 3 102.53(7)
O2 Ba1 O2 18_556 . 143.54(3)
O2 Ba1 O2 3 . 65.62(6)
O2 Ba1 O2 18_556 17_556 65.62(6)
O2 Ba1 O2 3 17_556 143.54(3)
O2 Ba1 O2 . 17_556 143.54(3)
O2 Ba1 O2 18_556 16_556 65.62(6)
O2 Ba1 O2 3 16_556 143.54(3)
O2 Ba1 O2 . 16_556 102.53(7)
O2 Ba1 O2 17_556 16_556 65.62(6)
O2 Ba1 O2 18_556 2 143.54(3)
O2 Ba1 O2 3 2 65.62(6)
O2 Ba1 O2 . 2 65.62(6)
O2 Ba1 O2 17_556 2 102.53(7)
O2 Ba1 O2 16_556 2 143.54(3)
O2 Ba1 O1 18_556 3_565 93.53(2)
O2 Ba1 O1 3 3_565 93.53(2)
O2 Ba1 O1 . 3_565 55.25(3)
O2 Ba1 O1 17_556 3_565 120.56(3)
O2 Ba1 O1 16_556 3_565 55.25(4)
O2 Ba1 O1 2 3_565 120.56(3)
O2 Ba1 O1 18_556 3_455 93.53(2)
O2 Ba1 O1 3 3_455 93.53(2)
O2 Ba1 O1 . 3_455 120.56(3)
O2 Ba1 O1 17_556 3_455 55.25(3)
O2 Ba1 O1 16_556 3_455 120.56(3)
O2 Ba1 O1 2 3_455 55.25(3)
O1 Ba1 O1 3_565 3_455 168.69(7)
O2 Ba1 O1 18_556 2_665 120.56(3)
O2 Ba1 O1 3 2_665 120.56(3)
O2 Ba1 O1 . 2_665 55.25(3)
O2 Ba1 O1 17_556 2_665 93.53(2)
O2 Ba1 O1 16_556 2_665 55.24(3)
O2 Ba1 O1 2 2_665 93.53(2)
O1 Ba1 O1 3_565 2_665 48.69(8)
O1 Ba1 O1 3_455 2_665 120.0
O2 Ba1 O1 18_556 1_445 120.56(3)
O2 Ba1 O1 3 1_445 120.56(3)
O2 Ba1 O1 . 1_445 93.53(2)
O2 Ba1 O1 17_556 1_445 55.24(3)
O2 Ba1 O1 16_556 1_445 93.53(2)
O2 Ba1 O1 2 1_445 55.24(3)
O1 Ba1 O1 3_565 1_445 120.0
O1 Ba1 O1 3_455 1_445 48.69(7)
O1 Ba1 O1 2_665 1_445 71.31(7)
O2 Ba1 O1 18_556 2_655 55.25(3)
O2 Ba1 O1 3 2_655 55.25(3)
O2 Ba1 O1 . 2_655 120.56(3)
O2 Ba1 O1 17_556 2_655 93.53(2)
O2 Ba1 O1 16_556 2_655 120.56(3)
O2 Ba1 O1 2 2_655 93.53(2)
O1 Ba1 O1 3_565 2_655 120.0
O1 Ba1 O1 3_455 2_655 71.31(8)
O1 Ba1 O1 2_665 2_655 168.69(8)
O1 Ba1 O1 1_445 2_655 120.0
O2 Ba1 O1 18_556 1_545 55.25(4)
O2 Ba1 O1 3 1_545 55.25(3)
O2 Ba1 O1 . 1_545 93.53(2)
O2 Ba1 O1 17_556 1_545 120.56(3)
O2 Ba1 O1 16_556 1_545 93.53(2)
O2 Ba1 O1 2 1_545 120.56(3)
O1 Ba1 O1 3_565 1_545 71.31(8)
O1 Ba1 O1 3_455 1_545 120.0
O1 Ba1 O1 2_665 1_545 120.0
O1 Ba1 O1 1_445 1_545 168.69(8)
O1 Ba1 O1 2_655 1_545 48.69(8)
O2 Te1 O2 16_556 17_666 100.46(7)
O2 Te1 O2 16_556 18_566 100.45(7)
O2 Te1 O2 17_666 18_566 100.45(7)
O2 Te1 O1 16_556 . 162.38(7)
O2 Te1 O1 17_666 . 90.73(6)
O2 Te1 O1 18_566 . 90.73(6)
O2 Te1 O1 16_556 2_665 90.73(6)
O2 Te1 O1 17_666 2_665 162.38(7)
O2 Te1 O1 18_566 2_665 90.73(6)
O1 Te1 O1 . 2_665 75.43(7)
O2 Te1 O1 16_556 3_565 90.73(6)
O2 Te1 O1 17_666 3_565 90.73(6)
O2 Te1 O1 18_566 3_565 162.38(7)
O1 Te1 O1 . 3_565 75.43(7)
O1 Te1 O1 2_665 3_565 75.43(7)
O2 Ba2 O2 18_556 6_554 180.00(5)
O2 Ba2 O2 18_556 16_556 76.25(7)
O2 Ba2 O2 6_554 16_556 103.75(7)
O2 Ba2 O2 18_556 4_554 103.75(7)
O2 Ba2 O2 6_554 4_554 76.25(7)
O2 Ba2 O2 16_556 4_554 180.00(8)
O2 Ba2 O2 18_556 17_556 76.25(7)
O2 Ba2 O2 6_554 17_556 103.75(7)
O2 Ba2 O2 16_556 17_556 76.25(7)
O2 Ba2 O2 4_554 17_556 103.75(7)
O2 Ba2 O2 18_556 5_554 103.75(7)
O2 Ba2 O2 6_554 5_554 76.25(7)
O2 Ba2 O2 16_556 5_554 103.75(7)
O2 Ba2 O2 4_554 5_554 76.25(7)
O2 Ba2 O2 17_556 5_554 180.00(5)
Te1 O1 Te1 16_556 . 90.11(9)
Te1 O1 K1 16_556 4_674 89.91(5)
Te1 O1 K1 . 4_674 179.97(5)
Te1 O1 K1 16_556 13_676 179.97(12)
Te1 O1 K1 . 13_676 89.91(5)
K1 O1 K1 4_674 13_676 90.06(8)
Te1 O1 Ba1 16_556 1_565 93.99(2)
Te1 O1 Ba1 . 1_565 93.99(2)
K1 O1 Ba1 4_674 1_565 86.01(3)
K1 O1 Ba1 13_676 1_565 86.01(3)
Te1 O1 Ba1 16_556 1_665 93.99(2)
Te1 O1 Ba1 . 1_665 93.99(2)
K1 O1 Ba1 4_674 1_665 86.01(3)
K1 O1 Ba1 13_676 1_665 86.01(3)
Ba1 O1 Ba1 1_565 1_665 168.69(7)
Te1 O2 Ba2 16_556 4 162.91(9)
Te1 O2 Ba1 16_556 . 101.29(8)
Ba2 O2 Ba1 4 . 95.79(7)
Te1 O2 K1 16_556 4_664 89.48(3)
Ba2 O2 K1 4 4_664 92.02(3)
Ba1 O2 K1 . 4_664 85.03(4)
Te1 O2 K1 16_556 4_564 89.48(3)
Ba2 O2 K1 4 4_564 92.02(3)
Ba1 O2 K1 . 4_564 85.03(4)
K1 O2 K1 4_664 4_564 169.60(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
K1 O1 14_456 2.893(2)
K1 O1 13_676 2.893(2)
K1 O1 15_656 2.893(2)
K1 O2 5_565 3.0359(17)
K1 O2 4_565 3.0359(17)
K1 O2 6_665 3.0359(17)
K1 O2 6 3.0359(17)
K1 O2 4_665 3.0360(17)
K1 O2 5 3.0360(17)
Ba1 O2 18_556 2.952(2)
Ba1 O2 3 2.952(2)
Ba1 O2 . 2.952(2)
Ba1 O2 17_556 2.952(2)
Ba1 O2 16_556 2.952(2)
Ba1 O2 2 2.952(2)
Ba1 O1 3_565 3.0382(17)
Ba1 O1 3_455 3.0382(17)
Ba1 O1 2_665 3.0382(17)
Ba1 O1 1_445 3.0382(17)
Ba1 O1 2_655 3.0382(17)
Ba1 O1 1_545 3.0382(17)
Te1 O2 16_556 1.8524(18)
Te1 O2 17_666 1.8524(18)
Te1 O2 18_566 1.8525(18)
Te1 O1 . 2.0474(16)
Te1 O1 2_665 2.0474(16)
Te1 O1 3_565 2.0474(16)
Ba2 O2 18_556 2.5910(18)
Ba2 O2 6_554 2.5910(18)
Ba2 O2 16_556 2.5911(18)
Ba2 O2 4_554 2.5911(18)
Ba2 O2 17_556 2.5911(18)
Ba2 O2 5_554 2.5911(18)
