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_4002912
_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_moiety         '0.5(Ag4.71 Cd1.92 Sb13.05 Se24)'
_chemical_formula_sum            'Ag2.36 Cd0.96 Sb6.53 Se12'
_chemical_formula_weight         2103.88
_space_group_crystal_system      monoclinic
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-01-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.36
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.547
_cell_length_b                   4.087
_cell_length_c                   20.706
_cell_measurement_reflns_used    2799
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.36
_cell_measurement_theta_min      3.02
_cell_volume                     1119.849
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5376
_diffrn_reflns_theta_full        29.11
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    30.129
_exptl_crystal_density_diffrn    6.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1795
_refine_diff_density_max         2.402
_refine_diff_density_min         -3.134
_refine_diff_density_rms         0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0628P)^2^+23.1731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                1343
_reflns_number_total             1712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9b00585_si_007.cif
_cod_data_source_block           jz1260c-collect-jana
_cod_depositor_comments
'Adding full bibliography for 4002910--4002915.cif.'
_cod_original_cell_volume        1119.8
_cod_database_code               4002912
_olex2_refinement_description
;
1. Shared sites
{Sb3, Cd3}
{Sb4, Ag4}
{Sb5, Ag5}
{Cd6, Ag6}
2. Uiso/Uaniso restraints and constraints
Uanis(Sb3) = Uanis(Cd3)
Uanis(Sb4) = Uanis(Ag4)
Uanis(Sb5) = Uanis(Ag5)
Uanis(Cd6) = Uanis(Ag6)
3. Others
 Sof(Ag4)=0.25*(1-FVAR(2))
 Sof(Sb4)=0.25*FVAR(2)
 Sof(Ag5)=0.5*(1-FVAR(3))
 Sof(Sb5)=0.5*FVAR(3)
 Fixed Sof: Sb3(0.32) Cd3(0.18) Ag6(0.15) Cd6(0.06)
;
_olex2_submission_special_instructions 'No special instructions were received'