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_4002853
_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(Bi8.08 Cd1.97 Pb1.92 Se16)'
_chemical_formula_sum            'Bi4.04 Cd0.99 Pb0.96 Se8'
_chemical_formula_weight         1785.58
_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'
_audit_creation_date             2017-03-14
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_cell_angle_alpha                90
_cell_angle_beta                 115.56(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.713(3)
_cell_length_b                   4.1665(8)
_cell_length_c                   15.228(3)
_cell_measurement_reflns_used    2882
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.97
_cell_volume                     784.9(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_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       -20
_diffrn_reflns_number            3751
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.132
_diffrn_reflns_theta_min         2.966
_exptl_absorpt_coefficient_mu    75.210
_exptl_absorpt_correction_T_max  0.3255
_exptl_absorpt_correction_T_min  0.0439
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.555
_exptl_crystal_description       cube
_exptl_crystal_F_000             1467
_exptl_crystal_size_max          0.049
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.393
_refine_diff_density_min         -2.582
_refine_diff_density_rms         0.497
_refine_ls_extinction_coef       0.00095(10)
_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   1.066
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         1195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0433P)^2^+32.0254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1026
_reflns_number_total             1195
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm7b03328_si_002.cif
_cod_data_source_block           CdPbBi4Se8
_cod_depositor_comments
'Adding full bibliography for 4002852--4002853.cif.'
_cod_database_code               4002853
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Shared sites
{Pb1, Cd1}
{Cd3, Bi3}
{Bi2, Cd2}
2. Uiso/Uaniso restraints and constraints
Uanis(Cd3) = Uanis(Bi3)
Uanis(Pb1) = Uanis(Cd1)
Uanis(Bi2) = Uanis(Cd2)
3. Others
 Fixed Sof: Pb1(0.24) Cd1(0.02) Bi2(0.48) Cd2(0.02) Cd3(0.2065) Bi3(0.03)
;
_olex2_submission_special_instructions 'No special instructions were received'