Robust and Flexible Thioantimonate Materials for Cs+ Remediation with Distinctive Structural Transformation: A Clear Insight into the Ion-Exchange Mechanism
Liao, Yi-Yu; Li, Jian-Rong; Zhang, Bo; Sun, Hai-Yan; Ma, Wen; Jin, Jian-Ce; Feng, Mei-Ling; Huang, Xiao-Ying; ACS Applied Materials & Interfaces  (2021) –; doi:10.1021/acsami.0c21756

data_4518417
_publ_section_title
;
 Robust and Flexible Thioantimonate Materials for Cs+ Remediation with
 Distinctive Structural Transformation: A Clear Insight into the
 Ion-Exchange Mechanism
;
_journal_name_full               'ACS Applied Materials &amp; Interfaces'
_journal_paper_doi               10.1021/acsami.0c21756
_journal_year                    2021
_chemical_formula_moiety         'H O S14 Sb9, (H2 O), 2(Cs)'
_chemical_formula_sum            'Cs2 H3 O2 S14 Sb9'
_chemical_formula_weight         1845.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.0335(10)
_cell_length_b                   9.8648(2)
_cell_length_c                   11.2544(3)
_cell_measurement_reflns_used    29642
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2760
_cell_measurement_theta_min      2.7730
_cell_volume                     3223.37(15)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            51921
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.260
_diffrn_reflns_theta_min         2.834
_exptl_absorpt_coefficient_mu    10.555
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22864
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    3.803
_exptl_crystal_description       flake-like
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.656
_refine_diff_density_min         -2.887
_refine_diff_density_rms         0.296
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         4631
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0329
_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/[\s^2^(Fo^2^)+(0.0850P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.920
_reflns_number_gt                4459
_reflns_number_total             4631
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c21756_si_003.cif
_cod_data_source_block           x
_cod_database_code               4518417
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.115
_shelx_estimated_absorpt_t_max   0.678
_shelx_res_checksum              66395
_shelx_hkl_checksum              66621