Two-Dimensional CsAg5Te3‒xSx Semiconductors: Multi-anion Chalcogenides with Dynamic Disorder and Ultralow Thermal Conductivity
Hodges, James M.; Xia, Yi; Malliakas, Christos D.; Alexander, Grant C. B.; Chan, Maria K. Y.; Kanatzidis, Mercouri G.; Chemistry of Materials 30 (2018) 7245–; doi:10.1021/acs.chemmater.8b03306

data_4003135
_publ_section_title
;
 Two-Dimensional CsAg5Te3--xSx Semiconductors: Multi-anion Chalcogenides
 with Dynamic Disorder and Ultralow Thermal Conductivity
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7245
_journal_paper_doi               10.1021/acs.chemmater.8b03306
_journal_volume                  30
_journal_year                    2018
_chemical_formula_moiety         'Cs, 2(Ag2.5 S0.47 Te1.03)'
_chemical_formula_sum            'Ag5 Cs S0.94 Te2.06'
_chemical_formula_weight         965.25
_chemical_name_systematic        'Cesium pentasilver disulfide telluride'
_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_audit_creation_date             2018-05-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.4637(6)
_cell_length_b                   4.4637(6)
_cell_length_c                   11.335(2)
_cell_measurement_reflns_used    1891
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      1.80
_cell_volume                     225.85(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1830
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.133
_diffrn_reflns_theta_min         1.797
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.266
_exptl_absorpt_correction_T_max  0.1754
_exptl_absorpt_correction_T_min  0.0470
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Face indexed with XRED32 and XSHAPE'
_exptl_crystal_colour            black
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_density_diffrn    7.097
_exptl_crystal_description       plate
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.11742
_exptl_crystal_size_mid          0.08402
_exptl_crystal_size_min          0.03984
_refine_diff_density_max         1.245
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.374
_refine_ls_extinction_coef       0.026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.324
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.324
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0431P)^2^+0.0413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                212
_reflns_number_total             231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm8b03306_si_004.cif
_cod_data_source_block           qwer
_cod_original_cell_volume        225.86(8)
_cod_database_code               4003135
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.485
_shelx_estimated_absorpt_t_min   0.189
_olex2_refinement_description
;
1. Shared sites
{Te02, S01}
2. Uiso/Uaniso restraints and constraints
Uanis(Te02) = Uanis(S01)
3. Others
 Sof(S01)=0.125*(1-FVAR(2))
 Sof(Te02)=0.125*FVAR(2)
 Fixed Sof: Cs01(0.0625)
;
_shelx_res_checksum              35045
_shelx_hkl_checksum              51923
_olex2_submission_special_instructions 'No special instructions were received'