α-CsCu<sub>5</sub>Se<sub>3</sub>: Discovery of a Low-Cost Bulk Selenide with High Thermoelectric Performance.
Ma, Ni; Li, Yan-Yan; Chen, Ling; Wu, Li-Ming; Journal of the American Chemical Society 142 (2020) 5293–5303; doi:10.1021/jacs.0c00062

data_4134374
_publ_section_title
;
 \a-CsCu<sub>5</sub>Se<sub>3</sub>: Discovery of a Low-Cost Bulk Selenide
 with High Thermoelectric Performance.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5293
_journal_page_last               5303
_journal_paper_doi               10.1021/jacs.0c00062
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'Cs Cu5 Se3'
_chemical_formula_weight         687.49
_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_Hall           '-P 4n 2n'
_space_group_name_H-M_alt        'P 42/m n m'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2026(12)
_cell_length_b                   13.2026(12)
_cell_length_c                   4.0499(3)
_cell_measurement_reflns_used    2152
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.35
_cell_measurement_theta_min      3.09
_cell_volume                     705.93(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4612
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.595
_diffrn_reflns_theta_min         3.086
_exptl_absorpt_coefficient_mu    35.250
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.469
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.6
_exptl_transmission_factor_max   0.844
_exptl_transmission_factor_min   0.613
_refine_diff_density_max         2.215
_refine_diff_density_min         -2.909
_refine_diff_density_rms         0.551
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0099P)^2^+55.8183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1042
_reflns_Friedel_coverage         0.000
_reflns_number_gt                462
_reflns_number_total             551
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c00062_si_004.cif
_cod_data_source_block           y
_cod_depositor_comments
'Adding full bibliography for 4134372--4134374.cif.'
_cod_original_cell_volume        705.93(14)
_cod_database_code               4134374
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.623
_shelx_estimated_absorpt_t_max   0.854
_shelx_res_checksum              70501
_shelx_hkl_checksum              28588