Six Quaternary Chalcogenides of the Pavonite Homologous Series with Ultralow Lattice Thermal Conductivity
Zhao, Jing; Hao, Shiqiang; Islam, Saiful M.; Chen, Haijie; Tan, Gangjian; Ma, Shulan; Wolverton, Christopher; Kanatzidis, Mercouri G.; Chemistry of Materials 31 (2019) 3430–; doi:10.1021/acs.chemmater.9b00585

data_4002911
_publ_section_title
;
 Six Quaternary Chalcogenides of the Pavonite Homologous Series with
 Ultralow Lattice Thermal Conductivity
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3430
_journal_paper_doi               10.1021/acs.chemmater.9b00585
_journal_volume                  31
_journal_year                    2019
_chemical_formula_sum            'Ag1.61 Bi5.46 Cd0.94 Se10'
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_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.05
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.684
_cell_length_b                   4.160
_cell_length_c                   17.082
_cell_measurement_temperature    293(2)
_cell_volume                     969.972
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5567
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    70.677
_exptl_crystal_density_diffrn    7.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1827
_refine_diff_density_max         8.697
_refine_diff_density_min         -6.939
_refine_diff_density_rms         0.796
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0885P)^2^+273.4067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           jz1205canneal_0m
_cod_depositor_comments
'Adding full bibliography for 4002910--4002915.cif.'
_cod_original_cell_volume        969.8
_cod_database_code               4002911