Cs<sub>2</sub>NaVCl<sub>6</sub>: A Pb-Free Halide Double Perovskite with Strong Visible and Near-Infrared Light Absorption.
Cao, Xiangrong; Kang, Lei; Guo, Shaoxing; Zhang, Minggang; Lin, Zheshuai; Gao, Jianhua; ACS applied materials & interfaces 11 (2019) 38648–38653; doi:10.1021/acsami.9b11980

data_4514492
_publ_section_title
;
 Cs<sub>2</sub>NaVCl<sub>6</sub>: A Pb-Free Halide Double Perovskite with
 Strong Visible and Near-Infrared Light Absorption.
;
_journal_issue                   42
_journal_name_full               'ACS applied materials &amp; 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0000P)^2^+3.8720P] where P=(Fo^2^+2Fc^2^)/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