#------------------------------------------------------------------------------
#$Date: 2022-02-23 12:09:43 +0200 (Wed, 23 Feb 2022) $
#$Revision: 273129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/44/4514492.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_4514492
loop_
_publ_author_name
'Cao, Xiangrong'
'Kang, Lei'
'Guo, Shaoxing'
'Zhang, Minggang'
'Lin, Zheshuai'
'Gao, Jianhua'
_publ_section_title
;
 Cs₂NaVCl₆: A Pb-Free Halide Double Perovskite with
 Strong Visible and Near-Infrared Light Absorption.
;
_journal_issue                   42
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              38648
_journal_page_last               38653
_journal_paper_doi               10.1021/acsami.9b11980
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'Cl6 Cs2 Na V'
_chemical_formula_weight         552.45
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3497(14)
_cell_length_b                   10.3497(14)
_cell_length_c                   10.3497(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      3.41
_cell_volume                     1108.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Brucher SMART APEX CCD'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1470
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    8.784
_exptl_absorpt_correction_T_max  0.268
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.00122(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.316
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         83
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.316
_refine_ls_R_factor_all          0.0089
_refine_ls_R_factor_gt           0.0089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+3.8720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0259
_refine_ls_wR_factor_ref         0.0259
_reflns_number_gt                83
_reflns_number_total             83
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am9b11980_si_002.cif
_cod_data_source_block           xb1661
_cod_depositor_comments
;

2022-02-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'Cl12 Cs4 Na2 V2'
_cod_original_formula_weight         1104.90
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               4514492
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cs Cs 0.2500 0.2500 0.2500 0.0216(2) Uani 1 24 d S
Na Na 0.5000 0.5000 0.5000 0.0182(9) Uani 1 48 d S
V V 0.5000 0.0000 0.5000 0.0105(4) Uani 1 48 d S
Cl Cl 0.26865(10) 0.0000 0.5000 0.0210(3) Uani 1 8 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Cs Cs -0.3680 2.1192 '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
Cl Cs Cl 55.04(3) 129 173
Cl Cs Cl 55.04(3) 129 145
Cl Cs Cl 55.04(3) 173 145
Cl Cs Cl 173.96(3) 129 153_565
Cl Cs Cl 119.908(1) 173 153_565
Cl Cs Cl 119.908(1) 145 153_565
Cl Cs Cl 119.908(1) 129 125_655
Cl Cs Cl 173.96(3) 173 125_655
Cl Cs Cl 119.908(1) 145 125_655
Cl Cs Cl 64.90(2) 153_565 125_655
Cl Cs Cl 119.908(1) 129 169_556
Cl Cs Cl 119.908(1) 173 169_556
Cl Cs Cl 173.96(3) 145 169_556
Cl Cs Cl 64.90(3) 153_565 169_556
Cl Cs Cl 64.90(2) 125_655 169_556
Cl Cs Cl 90.159(2) 129 81_545
Cl Cs Cl 119.908(1) 173 81_545
Cl Cs Cl 64.90(2) 145 81_545
Cl Cs Cl 90.159(2) 153_565 81_545
Cl Cs Cl 55.04(3) 125_655 81_545
Cl Cs Cl 119.908(1) 169_556 81_545
Cl Cs Cl 90.159(2) 129 9
Cl Cs Cl 64.90(2) 173 9
Cl Cs Cl 119.908(1) 145 9
Cl Cs Cl 90.159(2) 153_565 9
Cl Cs Cl 119.908(1) 125_655 9
Cl Cs Cl 55.04(3) 169_556 9
Cl Cs Cl 173.96(3) 81_545 9
Cl Cs Cl 64.90(2) 129 .
Cl Cs Cl 119.908(1) 173 .
Cl Cs Cl 90.159(2) 145 .
Cl Cs Cl 119.908(1) 153_565 .
Cl Cs Cl 55.04(3) 125_655 .
Cl Cs Cl 90.159(2) 169_556 .
Cl Cs Cl 55.04(3) 81_545 .
Cl Cs Cl 119.908(1) 9 .
Cl Cs Cl 64.90(2) 129 53_455
Cl Cs Cl 90.159(2) 173 53_455
Cl Cs Cl 119.908(1) 145 53_455
Cl Cs Cl 119.908(1) 153_565 53_455
Cl Cs Cl 90.159(2) 125_655 53_455
Cl Cs Cl 55.04(3) 169_556 53_455
Cl Cs Cl 119.908(1) 81_545 53_455
Cl Cs Cl 55.04(3) 9 53_455
Cl Cs Cl 64.90(2) . 53_455
Cl Cs Cl 119.908(1) 129 5
Cl Cs Cl 90.159(2) 173 5
Cl Cs Cl 64.90(2) 145 5
Cl Cs Cl 55.04(3) 153_565 5
Cl Cs Cl 90.159(2) 125_655 5
Cl Cs Cl 119.908(1) 169_556 5
Cl Cs Cl 64.90(2) 81_545 5
Cl Cs Cl 119.908(1) 9 5
Cl Cs Cl 119.908(1) . 5
Cl Cs Cl 173.96(3) 53_455 5
Cl Cs Cl 119.908(1) 129 25_554
Cl Cs Cl 64.90(2) 173 25_554
Cl Cs Cl 90.159(2) 145 25_554
Cl Cs Cl 55.04(3) 153_565 25_554
Cl Cs Cl 119.908(1) 125_655 25_554
Cl Cs Cl 90.159(2) 169_556 25_554
Cl Cs Cl 119.908(1) 81_545 25_554
Cl Cs Cl 64.90(2) 9 25_554
Cl Cs Cl 173.96(3) . 25_554
Cl Cs Cl 119.908(1) 53_455 25_554
Cl Cs Cl 55.04(3) 5 25_554
Cl Na Cl 90.0 73 153_565
Cl Na Cl 90.0 73 125_655
Cl Na Cl 90.0 153_565 125_655
Cl Na Cl 90.0 73 57
Cl Na Cl 180.0 153_565 57
Cl Na Cl 90.0 125_655 57
Cl Na Cl 90.0 73 29
Cl Na Cl 90.0 153_565 29
Cl Na Cl 180.0 125_655 29
Cl Na Cl 90.0 57 29
Cl Na Cl 180.0 73 169_556
Cl Na Cl 90.0 153_565 169_556
Cl Na Cl 90.0 125_655 169_556
Cl Na Cl 90.0 57 169_556
Cl Na Cl 90.0 29 169_556
Cl Na Cs 54.7 73 97_666
Cl Na Cs 125.3 153_565 97_666
Cl Na Cs 125.3 125_655 97_666
Cl Na Cs 54.7 57 97_666
Cl Na Cs 54.7 29 97_666
Cl Na Cs 125.3 169_556 97_666
Cl Na Cs 125.3 73 .
Cl Na Cs 54.7 153_565 .
Cl Na Cs 54.7 125_655 .
Cl Na Cs 125.3 57 .
Cl Na Cs 125.3 29 .
Cl Na Cs 54.7 169_556 .
Cs Na Cs 180.0 97_666 .
Cl Na Cs 125.3 73 25
Cl Na Cs 125.3 153_565 25
Cl Na Cs 125.3 125_655 25
Cl Na Cs 54.7 57 25
Cl Na Cs 54.7 29 25
Cl Na Cs 54.7 169_556 25
Cs Na Cs 70.5 97_666 25
Cs Na Cs 109.5 . 25
Cl Na Cs 125.3 73 169_556
Cl Na Cs 125.3 153_565 169_556
Cl Na Cs 54.7 125_655 169_556
Cl Na Cs 54.7 57 169_556
Cl Na Cs 125.3 29 169_556
Cl Na Cs 54.7 169_556 169_556
Cs Na Cs 109.5 97_666 169_556
Cs Na Cs 70.5 . 169_556
Cs Na Cs 70.5 25 169_556
Cl Na Cs 54.7 73 121_655
Cl Na Cs 54.7 153_565 121_655
Cl Na Cs 54.7 125_655 121_655
Cl Na Cs 125.3 57 121_655
Cl Na Cs 125.3 29 121_655
Cl Na Cs 125.3 169_556 121_655
Cs Na Cs 109.5 97_666 121_655
Cs Na Cs 70.5 . 121_655
Cs Na Cs 180.0 25 121_655
Cs Na Cs 109.5 169_556 121_655
Cl Na Cs 125.3 73 145_565
Cl Na Cs 54.7 153_565 145_565
Cl Na Cs 125.3 125_655 145_565
Cl Na Cs 125.3 57 145_565
Cl Na Cs 54.7 29 145_565
Cl Na Cs 54.7 169_556 145_565
Cs Na Cs 109.5 97_666 145_565
Cs Na Cs 70.5 . 145_565
Cs Na Cs 70.5 25 145_565
Cs Na Cs 109.5 169_556 145_565
Cs Na Cs 109.5 121_655 145_565
Cl V Cl 90.0 177_556 97_656
Cl V Cl 90.0 177_556 .
Cl V Cl 180.0 97_656 .
Cl V Cl 90.0 177_556 29_545
Cl V Cl 90.0 97_656 29_545
Cl V Cl 90.0 . 29_545
Cl V Cl 90.0 177_556 125_655
Cl V Cl 90.0 97_656 125_655
Cl V Cl 90.0 . 125_655
Cl V Cl 180.0 29_545 125_655
Cl V Cl 180.0 177_556 81_545
Cl V Cl 90.0 97_656 81_545
Cl V Cl 90.0 . 81_545
Cl V Cl 90.0 29_545 81_545
Cl V Cl 90.0 125_655 81_545
V Cl Na 180.0 . 73_445
V Cl Cs 93.019(15) . 145
Na Cl Cs 86.981(15) 73_445 145
V Cl Cs 93.019(15) . 169_556
Na Cl Cs 86.981(15) 73_445 169_556
Cs Cl Cs 173.96(3) 145 169_556
V Cl Cs 93.019(15) . .
Na Cl Cs 86.981(15) 73_445 .
Cs Cl Cs 89.841(2) 145 .
Cs Cl Cs 89.841(2) 169_556 .
V Cl Cs 93.019(15) . 25_545
Na Cl Cs 86.981(15) 73_445 25_545
Cs Cl Cs 89.841(2) 145 25_545
Cs Cl Cs 89.841(2) 169_556 25_545
Cs Cl Cs 173.96(3) . 25_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs Cl 3.6643(5) 129
Cs Cl 3.6643(5) 173
Cs Cl 3.6643(5) 145
Cs Cl 3.6643(5) 153_565
Cs Cl 3.6643(5) 125_655
Cs Cl 3.6643(5) 169_556
Cs Cl 3.6643(5) 81_545
Cs Cl 3.6643(5) 9
Cs Cl 3.6643(5) .
Cs Cl 3.6643(5) 53_455
Cs Cl 3.6643(5) 5
Cs Cl 3.6643(5) 25_554
Na Cl 2.7804(11) 73
Na Cl 2.7804(11) 153_565
Na Cl 2.7804(11) 125_655
Na Cl 2.7804(11) 57
Na Cl 2.7804(11) 29
Na Cl 2.7804(11) 169_556
Na Cs 4.4816(6) 97_666
Na Cs 4.4816(6) 25
Na Cs 4.4816(6) 169_556
Na Cs 4.4816(6) 121_655
Na Cs 4.4816(6) 145_565
V Cl 2.3944(10) 177_556
V Cl 2.3944(10) 97_656
V Cl 2.3944(10) .
V Cl 2.3944(10) 29_545
V Cl 2.3944(10) 125_655
V Cl 2.3944(10) 81_545
Cl Na 2.7804(11) 73_445
Cl Cs 3.6643(5) 145
Cl Cs 3.6643(5) 169_556
Cl Cs 3.6643(5) 25_545
