New Layered Tin(II) Thiophosphates ASnPS4 (A = K, Rb, Cs): Synthesis, Structure, Glass Formation, and the Modulated CsSnPS4
Santanu Banerjee; Christos D. Malliakas; Mercouri G. Kanatzidis; Inorganic Chemistry 51 (2012) 11562–11573; doi:10.1021/ic301456m

data_4330848
_publ_contact_author_address
;
   Department of Chemistry
     2145 Sheridan Road
   Northwestern University
   Evanston, IL 60208-3113
           USA
;
_publ_contact_author_email       m-kanatzidis@northwestern.edu
_publ_contact_author_fax         847-491-5937
_publ_contact_author_name        'Mercouri G. Kanatzidis'
_publ_contact_author_phone       847-467-1541
_publ_section_title
;
 New Layered Tin(II) Thiophosphates ASnPS4 (A = K, Rb, Cs): Synthesis,
 Structure, Glass Formation, and the Modulated CsSnPS4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11562
_journal_page_last               11573
_journal_paper_doi               10.1021/ic301456m
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'K P S4 Sn'
_chemical_formula_weight         317.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 127.347(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6763(8)
_cell_length_b                   11.9806(11)
_cell_length_c                   10.9970(14)
_cell_measurement_reflns_used    10977
_cell_measurement_temperature    100.0(3)
_cell_volume                     699.27(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(3)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4924
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.84
_exptl_absorpt_coefficient_mu    5.548
_exptl_absorpt_correction_T_max  0.8698
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   X-Area
_exptl_crystal_density_diffrn    3.011
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       0.0062(5)
_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   1.094
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0199
_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^)+(0.0306P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0482
_reflns_number_gt                1341
_reflns_number_total             1390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301456m_si_002_2.cif
_cod_data_source_block           KSnPS4
_cod_original_cell_volume        699.27(14)
_cod_database_code               4330848