#------------------------------------------------------------------------------
#$Date: 2021-04-28 10:38:16 +0300 (Wed, 28 Apr 2021) $
#$Revision: 264623 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/21/1562190.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1562190
loop_
_publ_author_name
'Moetakef, Pouya'
'Larson, Amber M.'
'Hodges, Brenna C.'
'Zavalij, Peter'
'Gaskell, Karen J.'
'Piccoli, Philip M.'
'Rodriguez, Efrain E.'
_publ_section_title
;
 Synthesis and crystal chemistry of microporous titanates K (Ti,M)8O16
 where M=Sc--Ni
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              45
_journal_page_last               53
_journal_paper_doi               10.1016/j.jssc.2014.08.012
_journal_volume                  220
_journal_year                    2014
_chemical_formula_moiety         'K1.60, Ti6.40 V1.60 O16'
_chemical_formula_sum            'K1.6 O16 Ti6.4 V1.6'
_chemical_formula_weight         706.62
_chemical_name_common            'Potassium titanium vanadium oxide'
_chemical_name_systematic
;
Potassium titanium vanadium oxide
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.1539(8)
_cell_length_b                   10.1539(8)
_cell_length_c                   2.9684(2)
_cell_measurement_reflns_used    2081
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      32.1
_cell_measurement_theta_min      2.8
_cell_volume                     306.05(4)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_data_reduction        'Apex2, Saint'
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  'Apex2, SHELXL-2014, Platon (Spek, 1990)'
_computing_structure_refinement  'ShelXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      149(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0150257
_diffrn_orient_matrix_UB_12      0.0919567
_diffrn_orient_matrix_UB_13      0.1091547
_diffrn_orient_matrix_UB_21      0.0833179
_diffrn_orient_matrix_UB_22      0.0288597
_diffrn_orient_matrix_UB_23      -0.1500823
_diffrn_orient_matrix_UB_31      -0.0502978
_diffrn_orient_matrix_UB_32      0.0203046
_diffrn_orient_matrix_UB_33      -0.2811534
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_unetI/netI     0.0079
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2772
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         31.454
_diffrn_reflns_theta_min         2.837
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.759
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         302
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0140
_refine_ls_R_factor_gt           0.0136
_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)+(0.0100P)²+1.4400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0358
_refine_ls_wR_factor_ref         0.0360
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                294
_reflns_number_total             302
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2014-220-45-2.cif
_cod_data_source_block           2556
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        306.05(5)
_cod_original_sg_symbol_H-M      I4/m
_cod_original_formula_sum        'K1.60 O16 Ti6.40 V1.60'
_cod_database_code               1562190
_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.
;
_shelx_estimated_absorpt_t_min   0.441
_shelx_estimated_absorpt_t_max   0.782
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.5000 0.5000 0.226(3) 0.0232(16) Uani 0.215(8) 4 d S TU P . .
K2 K 0.5000 0.5000 0.0000 0.0281(17) Uani 0.361(14) 8 d S TU P . .
K3 K 0.5000 0.5000 0.5000 0.0281(17) Uani 0.010(5) 8 d S T P . .
Ti1 Ti 0.16690(3) 0.35005(3) 0.0000 0.00557(10) Uani 0.7999(16) 2 d S T P . .
V1 V 0.16690(3) 0.35005(3) 0.0000 0.00557(10) Uani 0.2001(16) 2 d S T P . .
O1 O 0.16630(13) 0.53969(12) 0.0000 0.0064(2) Uani 1 2 d S T P . .
O2 O 0.29597(12) 0.34433(12) 0.5000 0.0057(2) Uani 1 2 d S T P . .
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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
K2 K1 K3 180.0 . .
K2 K1 K1 0.000(3) . 9_665
K3 K1 K1 180.0 . 9_665
K2 K1 K1 180.0 . 9_666
K3 K1 K1 0.000(3) . 9_666
K1 K1 K1 180.0 9_665 9_666
K2 K1 K3 0.0 . 1_554
K3 K1 K3 180.0 . 1_554
K1 K1 K3 0.000(3) 9_665 1_554
K1 K1 K3 180.0 9_666 1_554
K2 K1 K2 180.0 . 1_556
K3 K1 K2 0.0 . 1_556
K1 K1 K2 180.0 9_665 1_556
K1 K1 K2 0.000(3) 9_666 1_556
K3 K1 K2 180.0 1_554 1_556
K2 K1 O2 107.3(2) . 9_666
K3 K1 O2 72.7(2) . 9_666
K1 K1 O2 107.3(2) 9_665 9_666
K1 K1 O2 72.7(2) 9_666 9_666
K3 K1 O2 107.3(2) 1_554 9_666
K2 K1 O2 72.7(2) 1_556 9_666
K2 K1 O2 107.3(2) . .
K3 K1 O2 72.7(2) . .
K1 K1 O2 107.3(2) 9_665 .
K1 K1 O2 72.7(2) 9_666 .
K3 K1 O2 107.3(2) 1_554 .
K2 K1 O2 72.7(2) 1_556 .
O2 K1 O2 145.3(4) 9_666 .
K2 K1 O2 107.3(2) . 11_566
K3 K1 O2 72.7(2) . 11_566
K1 K1 O2 107.3(2) 9_665 11_566
K1 K1 O2 72.7(2) 9_666 11_566
K3 K1 O2 107.3(2) 1_554 11_566
K2 K1 O2 72.7(2) 1_556 11_566
O2 K1 O2 84.90(12) 9_666 11_566
O2 K1 O2 84.90(12) . 11_566
K2 K1 O2 107.3(2) . 3_655
K3 K1 O2 72.7(2) . 3_655
K1 K1 O2 107.3(2) 9_665 3_655
K1 K1 O2 72.7(2) 9_666 3_655
K3 K1 O2 107.3(2) 1_554 3_655
K2 K1 O2 72.7(2) 1_556 3_655
O2 K1 O2 84.90(12) 9_666 3_655
O2 K1 O2 84.90(12) . 3_655
O2 K1 O2 145.3(4) 11_566 3_655
K2 K1 K1 180.0 . 1_556
K3 K1 K1 0.000(3) . 1_556
K1 K1 K1 180.0 9_665 1_556
K1 K1 K1 0.000(3) 9_666 1_556
K3 K1 K1 180.0 1_554 1_556
K2 K1 K1 0.0 1_556 1_556
O2 K1 K1 72.7(2) 9_666 1_556
O2 K1 K1 72.7(2) . 1_556
O2 K1 K1 72.7(2) 11_566 1_556
O2 K1 K1 72.7(2) 3_655 1_556
K2 K1 K1 0.000(4) . 1_554
K3 K1 K1 180.0 . 1_554
K1 K1 K1 0.000(1) 9_665 1_554
K1 K1 K1 180.0 9_666 1_554
K3 K1 K1 0.000(1) 1_554 1_554
K2 K1 K1 180.0 1_556 1_554
O2 K1 K1 107.3(2) 9_666 1_554
O2 K1 K1 107.3(2) . 1_554
O2 K1 K1 107.3(2) 11_566 1_554
O2 K1 K1 107.3(2) 3_655 1_554
K1 K1 K1 180.0 1_556 1_554
K1 K2 K1 180.0 9_665 .
K1 K2 K3 0.000(4) 9_665 1_554
K1 K2 K3 180.0 . 1_554
K1 K2 K3 180.0 9_665 .
K1 K2 K3 0.000(6) . .
K3 K2 K3 180.0 1_554 .
K1 K2 K1 180.000(12) 9_665 9_666
K1 K2 K1 0.000(3) . 9_666
K3 K2 K1 180.0 1_554 9_666
K3 K2 K1 0.000(1) . 9_666
K1 K2 K1 0.000(1) 9_665 1_554
K1 K2 K1 180.000(12) . 1_554
K3 K2 K1 0.000(1) 1_554 1_554
K3 K2 K1 180.0 . 1_554
K1 K2 K1 180.0 9_666 1_554
K1 K2 K2 180.0 9_665 1_556
K1 K2 K2 0.000(6) . 1_556
K3 K2 K2 180.0 1_554 1_556
K3 K2 K2 0.0 . 1_556
K1 K2 K2 0.000(3) 9_666 1_556
K1 K2 K2 180.0 1_554 1_556
K1 K2 K2 0.000(4) 9_665 1_554
K1 K2 K2 180.0 . 1_554
K3 K2 K2 0.0 1_554 1_554
K3 K2 K2 180.0 . 1_554
K1 K2 K2 180.0 9_666 1_554
K1 K2 K2 0.000(1) 1_554 1_554
K2 K2 K2 180.0 1_556 1_554
K1 K2 O2 119.664(13) 9_665 9_666
K1 K2 O2 60.336(13) . 9_666
K3 K2 O2 119.664(12) 1_554 9_666
K3 K2 O2 60.336(12) . 9_666
K1 K2 O2 60.336(12) 9_666 9_666
K1 K2 O2 119.664(13) 1_554 9_666
K2 K2 O2 60.336(12) 1_556 9_666
K2 K2 O2 119.664(12) 1_554 9_666
K1 K2 O2 60.336(13) 9_665 1_554
K1 K2 O2 119.664(13) . 1_554
K3 K2 O2 60.336(12) 1_554 1_554
K3 K2 O2 119.664(12) . 1_554
K1 K2 O2 119.664(12) 9_666 1_554
K1 K2 O2 60.336(12) 1_554 1_554
K2 K2 O2 119.664(12) 1_556 1_554
K2 K2 O2 60.336(12) 1_554 1_554
O2 K2 O2 180.0 9_666 1_554
K1 K2 O2 119.664(13) 9_665 11_566
K1 K2 O2 60.336(13) . 11_566
K3 K2 O2 119.664(12) 1_554 11_566
K3 K2 O2 60.336(12) . 11_566
K1 K2 O2 60.336(12) 9_666 11_566
K1 K2 O2 119.664(12) 1_554 11_566
K2 K2 O2 60.336(12) 1_556 11_566
K2 K2 O2 119.664(12) 1_554 11_566
O2 K2 O2 75.822(11) 9_666 11_566
O2 K2 O2 104.178(11) 1_554 11_566
K1 K2 O2 60.336(13) 9_665 3_654
K1 K2 O2 119.664(13) . 3_654
K3 K2 O2 60.336(12) 1_554 3_654
K3 K2 O2 119.664(12) . 3_654
K1 K2 O2 119.664(12) 9_666 3_654
K1 K2 O2 60.336(12) 1_554 3_654
K2 K2 O2 119.664(12) 1_556 3_654
K2 K2 O2 60.336(12) 1_554 3_654
O2 K2 O2 104.178(11) 9_666 3_654
O2 K2 O2 75.822(11) 1_554 3_654
O2 K2 O2 180.0 11_566 3_654
K1 K3 K1 180.0 . 9_666
K1 K3 K2 180.0 . 1_556
K1 K3 K2 0.000(7) 9_666 1_556
K1 K3 K2 0.000(4) . .
K1 K3 K2 180.0 9_666 .
K2 K3 K2 180.0 1_556 .
K1 K3 K1 0.000(1) . 9_665
K1 K3 K1 180.000(14) 9_666 9_665
K2 K3 K1 180.0 1_556 9_665
K2 K3 K1 0.000(1) . 9_665
K1 K3 K1 180.000(12) . 1_556
K1 K3 K1 0.000(3) 9_666 1_556
K2 K3 K1 0.000(1) 1_556 1_556
K2 K3 K1 180.0 . 1_556
K1 K3 K1 180.0 9_665 1_556
K1 K3 O2 90.000(5) . 9_666
K1 K3 O2 90.000(5) 9_666 9_666
K2 K3 O2 90.0 1_556 9_666
K2 K3 O2 90.0 . 9_666
K1 K3 O2 90.000(2) 9_665 9_666
K1 K3 O2 90.000(2) 1_556 9_666
K1 K3 O2 90.000(6) . .
K1 K3 O2 90.000(5) 9_666 .
K2 K3 O2 90.0 1_556 .
K2 K3 O2 90.0 . .
K1 K3 O2 90.000(2) 9_665 .
K1 K3 O2 90.000(2) 1_556 .
O2 K3 O2 180.0 9_666 .
K1 K3 O2 90.000(3) . 11_566
K1 K3 O2 90.000(3) 9_666 11_566
K2 K3 O2 90.0 1_556 11_566
K2 K3 O2 90.0 . 11_566
K1 K3 O2 90.000(1) 9_665 11_566
K1 K3 O2 90.000(1) 1_556 11_566
O2 K3 O2 90.0 9_666 11_566
O2 K3 O2 90.0 . 11_566
K1 K3 O2 90.000(3) . 3_655
K1 K3 O2 90.000(3) 9_666 3_655
K2 K3 O2 90.0 1_556 3_655
K2 K3 O2 90.0 . 3_655
K1 K3 O2 90.000(1) 9_665 3_655
K1 K3 O2 90.000(1) 1_556 3_655
O2 K3 O2 90.0 9_666 3_655
O2 K3 O2 90.0 . 3_655
O2 K3 O2 180.0 11_566 3_655
K1 K3 K3 180.0 . 1_556
K1 K3 K3 0.000(7) 9_666 1_556
K2 K3 K3 0.0 1_556 1_556
K2 K3 K3 180.0 . 1_556
K1 K3 K3 180.0 9_665 1_556
K1 K3 K3 0.000(3) 1_556 1_556
O2 K3 K3 90.0 9_666 1_556
O2 K3 K3 90.0 . 1_556
O2 K3 K3 90.0 11_566 1_556
O2 K3 K3 90.0 3_655 1_556
K1 K3 K3 0.000(4) . 1_554
K1 K3 K3 180.0 9_666 1_554
K2 K3 K3 180.0 1_556 1_554
K2 K3 K3 0.0 . 1_554
K1 K3 K3 0.000(2) 9_665 1_554
K1 K3 K3 180.0 1_556 1_554
O2 K3 K3 90.0 9_666 1_554
O2 K3 K3 90.0 . 1_554
O2 K3 K3 90.0 11_566 1_554
O2 K3 K3 90.0 3_655 1_554
K3 K3 K3 180.0 1_556 1_554
O1 Ti1 O1 94.70(6) . 15_454
O1 Ti1 O1 94.70(6) . 15_455
O1 Ti1 O1 97.47(6) 15_454 15_455
O1 Ti1 O2 91.80(5) . .
O1 Ti1 O2 173.48(5) 15_454 .
O1 Ti1 O2 82.36(4) 15_455 .
O1 Ti1 O2 91.80(5) . 1_554
O1 Ti1 O2 82.36(4) 15_454 1_554
O1 Ti1 O2 173.48(5) 15_455 1_554
O2 Ti1 O2 97.06(6) . 1_554
O1 Ti1 O2 169.37(6) . 13
O1 Ti1 O2 92.30(5) 15_454 13
O1 Ti1 O2 92.30(5) 15_455 13
O2 Ti1 O2 81.20(5) . 13
O2 Ti1 O2 81.20(5) 1_554 13
O1 Ti1 V1 90.0 . 1_556
O1 Ti1 V1 138.73(3) 15_454 1_556
O1 Ti1 V1 41.27(3) 15_455 1_556
O2 Ti1 V1 41.47(3) . 1_556
O2 Ti1 V1 138.53(3) 1_554 1_556
O2 Ti1 V1 90.0 13 1_556
O1 Ti1 V1 90.0 . 1_554
O1 Ti1 V1 41.27(3) 15_454 1_554
O1 Ti1 V1 138.73(3) 15_455 1_554
O2 Ti1 V1 138.53(3) . 1_554
O2 Ti1 V1 41.47(3) 1_554 1_554
O2 Ti1 V1 90.0 13 1_554
V1 Ti1 V1 180.0 1_556 1_554
O1 Ti1 Ti1 90.0 . 1_556
O1 Ti1 Ti1 138.73(3) 15_454 1_556
O1 Ti1 Ti1 41.27(3) 15_455 1_556
O2 Ti1 Ti1 41.47(3) . 1_556
O2 Ti1 Ti1 138.53(3) 1_554 1_556
O2 Ti1 Ti1 90.0 13 1_556
V1 Ti1 Ti1 0.000(17) 1_556 1_556
V1 Ti1 Ti1 180.0 1_554 1_556
O1 Ti1 Ti1 90.0 . 1_554
O1 Ti1 Ti1 41.27(3) 15_454 1_554
O1 Ti1 Ti1 138.73(3) 15_455 1_554
O2 Ti1 Ti1 138.53(3) . 1_554
O2 Ti1 Ti1 41.47(3) 1_554 1_554
O2 Ti1 Ti1 90.0 13 1_554
V1 Ti1 Ti1 180.0 1_556 1_554
V1 Ti1 Ti1 0.000(12) 1_554 1_554
Ti1 Ti1 Ti1 180.0 1_556 1_554
O1 Ti1 V1 132.25(3) . 13_554
O1 Ti1 V1 86.55(3) 15_454 13_554
O1 Ti1 V1 132.55(4) 15_455 13_554
O2 Ti1 V1 88.79(3) . 13_554
O2 Ti1 V1 40.95(4) 1_554 13_554
O2 Ti1 V1 40.25(3) 13 13_554
V1 Ti1 V1 119.333(6) 1_556 13_554
V1 Ti1 V1 60.667(6) 1_554 13_554
Ti1 Ti1 V1 119.333(6) 1_556 13_554
Ti1 Ti1 V1 60.667(6) 1_554 13_554
O1 Ti1 Ti1 132.25(3) . 13_554
O1 Ti1 Ti1 86.55(3) 15_454 13_554
O1 Ti1 Ti1 132.55(4) 15_455 13_554
O2 Ti1 Ti1 88.79(3) . 13_554
O2 Ti1 Ti1 40.95(4) 1_554 13_554
O2 Ti1 Ti1 40.25(3) 13 13_554
V1 Ti1 Ti1 119.333(6) 1_556 13_554
V1 Ti1 Ti1 60.667(6) 1_554 13_554
Ti1 Ti1 Ti1 119.333(6) 1_556 13_554
Ti1 Ti1 Ti1 60.667(6) 1_554 13_554
V1 Ti1 Ti1 0.000(9) 13_554 13_554
Ti1 O1 V1 130.88(3) . 7
Ti1 O1 Ti1 130.88(3) . 7
V1 O1 Ti1 0.000(18) 7 7
Ti1 O1 V1 130.88(3) . 7_554
V1 O1 V1 97.47(6) 7 7_554
Ti1 O1 V1 97.47(6) 7 7_554
Ti1 O1 Ti1 130.88(3) . 7_554
V1 O1 Ti1 97.47(6) 7 7_554
Ti1 O1 Ti1 97.47(6) 7 7_554
V1 O1 Ti1 0.00(2) 7_554 7_554
Ti1 O1 K2 83.03(4) . .
V1 O1 K2 99.25(4) 7 .
Ti1 O1 K2 99.25(4) 7 .
V1 O1 K2 99.25(4) 7_554 .
Ti1 O1 K2 99.25(4) 7_554 .
Ti1 O2 V1 97.06(6) . 1_556
Ti1 O2 Ti1 97.06(6) . 1_556
V1 O2 Ti1 0.00(2) 1_556 1_556
Ti1 O2 V1 98.80(5) . 13
V1 O2 V1 98.80(5) 1_556 13
Ti1 O2 V1 98.80(5) 1_556 13
Ti1 O2 Ti1 98.80(5) . 13
V1 O2 Ti1 98.80(5) 1_556 13
Ti1 O2 Ti1 98.80(5) 1_556 13
V1 O2 Ti1 0.000(3) 13 13
Ti1 O2 K3 120.54(4) . .
V1 O2 K3 120.54(4) 1_556 .
Ti1 O2 K3 120.54(4) 1_556 .
V1 O2 K3 116.53(6) 13 .
Ti1 O2 K3 116.53(6) 13 .
Ti1 O2 K1 135.11(17) . 9_666
V1 O2 K1 105.17(18) 1_556 9_666
Ti1 O2 K1 105.17(18) 1_556 9_666
V1 O2 K1 115.23(6) 13 9_666
Ti1 O2 K1 115.23(6) 13 9_666
K3 O2 K1 17.3(2) . 9_666
Ti1 O2 K1 105.17(19) . .
V1 O2 K1 135.11(17) 1_556 .
Ti1 O2 K1 135.11(17) 1_556 .
V1 O2 K1 115.23(6) 13 .
Ti1 O2 K1 115.23(6) 13 .
K3 O2 K1 17.3(2) . .
K1 O2 K1 34.7(4) 9_666 .
Ti1 O2 K2 144.33(5) . 1_556
V1 O2 K2 94.06(2) 1_556 1_556
Ti1 O2 K2 94.06(2) 1_556 1_556
V1 O2 K2 112.84(4) 13 1_556
Ti1 O2 K2 112.84(4) 13 1_556
K3 O2 K2 29.664(12) . 1_556
K1 O2 K2 12.3(2) 9_666 1_556
K1 O2 K2 47.0(2) . 1_556
Ti1 O2 K2 94.06(2) . .
V1 O2 K2 144.33(5) 1_556 .
Ti1 O2 K2 144.33(5) 1_556 .
V1 O2 K2 112.84(4) 13 .
Ti1 O2 K2 112.84(4) 13 .
K3 O2 K2 29.664(12) . .
K1 O2 K2 47.0(2) 9_666 .
K1 O2 K2 12.3(2) . .
K2 O2 K2 59.33(2) 1_556 .
Ti1 O2 K1 150.36(9) . 1_556
V1 O2 K1 85.08(12) 1_556 1_556
Ti1 O2 K1 85.08(12) 1_556 1_556
V1 O2 K1 110.13(6) 13 1_556
Ti1 O2 K1 110.13(6) 13 1_556
K3 O2 K1 39.58(13) . 1_556
K1 O2 K1 22.2(3) 9_666 1_556
K1 O2 K1 56.93(7) . 1_556
K2 O2 K1 9.92(13) 1_556 1_556
K2 O2 K1 69.25(14) . 1_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 K2 0.670(10) .
K1 K3 0.814(10) .
K1 K1 1.34(2) 9_665
K1 K1 1.63(2) 9_666
K1 K3 2.155(10) 1_554
K1 K2 2.298(10) 1_556
K1 O2 2.730(3) 9_666
K1 O2 2.730(3) .
K1 O2 2.730(3) 11_566
K1 O2 2.730(3) 3_655
K1 K1 2.9684(2) 1_556
K1 K1 2.9684(2) 1_554
K2 K1 0.670(10) 9_665
K2 K3 1.48420(10) 1_554
K2 K3 1.48420(10) .
K2 K1 2.298(10) 9_666
K2 K1 2.298(10) 1_554
K2 K2 2.9684(2) 1_556
K2 K2 2.9684(2) 1_554
K2 O2 2.9989(11) 9_666
K2 O2 2.9989(11) 1_554
K2 O2 2.9989(11) 11_566
K2 O2 2.9989(11) 3_654
K3 K1 0.814(10) 9_666
K3 K2 1.48420(10) 1_556
K3 K1 2.155(10) 9_665
K3 K1 2.155(10) 1_556
K3 O2 2.6059(13) 9_666
K3 O2 2.6059(13) .
K3 O2 2.6059(13) 11_566
K3 O2 2.6059(13) 3_655
K3 K3 2.9684(2) 1_556
K3 K3 2.9684(2) 1_554
Ti1 O1 1.9256(13) .
Ti1 O1 1.9746(9) 15_454
Ti1 O1 1.9746(9) 15_455
Ti1 O2 1.9808(9) .
Ti1 O2 1.9808(9) 1_554
Ti1 O2 2.0094(13) 13
Ti1 V1 2.9684(2) 1_556
Ti1 V1 2.9684(2) 1_554
Ti1 Ti1 2.9684(2) 1_556
Ti1 Ti1 2.9684(2) 1_554
Ti1 V1 3.0297(6) 13_554
Ti1 Ti1 3.0297(6) 13_554
O1 V1 1.9745(9) 7
O1 Ti1 1.9745(9) 7
O1 V1 1.9745(9) 7_554
O1 Ti1 1.9745(9) 7_554
O2 V1 1.9808(9) 1_556
O2 Ti1 1.9808(9) 1_556
O2 V1 2.0094(13) 13
O2 Ti1 2.0094(13) 13
O2 K1 2.730(3) 9_666
O2 K2 2.9989(11) 1_556
O2 K1 3.381(7) 1_556
