Semiconducting Pavonites CdMBi4Se8 (M = Sn and Pb) and Their Thermoelectric Properties
Zhao, Jing; Islam, Saiful M.; Hao, Shiqiang; Tan, Gangjian; Su, Xianli; Chen, Haijie; Lin, Wenwen; Li, Rukang; Wolverton, Chris; Kanatzidis, Mercouri G.; Chemistry of Materials 29 (2017) 8494–; doi:10.1021/acs.chemmater.7b03328

data_4002852
_publ_section_title
;
 Semiconducting Pavonites CdMBi4Se8 (M = Sn and Pb) and Their
 Thermoelectric Properties
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              8494
_journal_paper_doi               10.1021/acs.chemmater.7b03328
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety         '0.5(Bi7.96 Cd2.04 Se16 Sn2)'
_chemical_formula_sum            'Bi4 Cd Se8 Sn'
_chemical_formula_weight         1698.69
_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
_audit_creation_date             2017-03-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_cell_angle_alpha                90
_cell_angle_beta                 115.51
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.679
_cell_length_b                   4.153
_cell_length_c                   15.127
_cell_measurement_reflns_used    3787
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.61
_cell_measurement_theta_min      2.98
_cell_volume                     775.570
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.963
_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       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3759
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.144
_diffrn_reflns_theta_min         2.979
_exptl_absorpt_coefficient_mu    66.888
_exptl_absorpt_correction_T_max  0.3107
_exptl_absorpt_correction_T_min  0.0967
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.274
_exptl_crystal_description       cube
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.054
_refine_diff_density_max         1.629
_refine_diff_density_min         -1.859
_refine_diff_density_rms         0.306
_refine_ls_extinction_coef       0.00063(6)
_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   1.086
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0227P)^2^+14.0018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0609
_reflns_Friedel_coverage         0.000
_reflns_number_gt                952
_reflns_number_total             1142
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm7b03328_si_003.cif
_cod_data_source_block           PbSnBi4Se8
_cod_depositor_comments
'Adding full bibliography for 4002852--4002853.cif.'
_cod_original_cell_volume        775.5
_cod_database_code               4002852
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Shared sites
{Bi2, Cd2}
{Bi3, Cd3}
{Bi1, Cd0A}
2. Uiso/Uaniso restraints and constraints
Uanis(Bi2) = Uanis(Cd2)
Uanis(Bi3) = Uanis(Cd3)
Uanis(Bi1) = Uanis(Cd0A)
3. Others
 Sof(Cd2)=0.5*(1-FVAR(2))
 Sof(Bi2)=0.5*FVAR(2)
 Sof(Cd3)=0.5*(1-FVAR(3))
 Sof(Bi3)=0.5*FVAR(3)
 Fixed Sof: Bi1(0.195) Cd0A(0.055)
;
_olex2_submission_special_instructions 'No special instructions were received'