Wide band gap design of new chalcogenide compounds: KSrPS4 and CsBaAsS4
Jiang, Jianqiao; Mei, Dajiang; Gong, Pifu; Lin, Zheshuai; Zhong, Junbo; Wu, Yuandong; RSC Adv. 7 (2017) 38044–; doi:10.1039/C7RA01142C

data_7228849
_publ_section_title
;
 Wide band gap design of new chalcogenide compounds: KSrPS4 and CsBaAsS4
;
_journal_issue                   60
_journal_name_full               'RSC Adv.'
_journal_page_first              38044
_journal_paper_doi               10.1039/C7RA01142C
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'K P S4 Sr'
_chemical_formula_weight         285.93
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-01 deposited with the CCDC.
2017-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8214(9)
_cell_length_b                   6.6274(5)
_cell_length_c                   6.5585(4)
_cell_measurement_temperature    220(2)
_cell_volume                     731.16(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6733
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    9.184
_exptl_absorpt_correction_T_max  0.6763
_exptl_absorpt_correction_T_min  0.3436
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       0.0146(15)
_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   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+0.3529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                873
_reflns_number_total             963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra01142c2.cif
_cod_data_source_block           pnma_CCDC1
_cod_database_code               7228849