Local-disorder-induced low thermal conductivity in degenerate semiconductor Cu22Sn10S32
Pavan Kumar, V.; Lemoine, P.; Carnevali, V.; Guelou, G.; Lebedev, O.I.; Raveau, B.; Al Rahal Al Orabi, R.; Fornari, M.; Candolfi, C.; Prestipino, C.; Menut, D.; Malaman, B.; Juraszek, J.; Suekuni, K.; Guilmeau, E.; Inorganic Chemistry 60 (2021) 16273–16285; doi:10.1021/acs.inorgchem.1c02105

data_4350818
_publ_section_title
;
 Local-disorder-induced low thermal conductivity in degenerate
 semiconductor Cu22Sn10S32
;
_journal_issue                   21
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              16273
_journal_page_last               16285
_journal_paper_doi               10.1021/acs.inorgchem.1c02105
_journal_volume                  60
_journal_year                    2021
_chemical_formula_moiety         'Cu11 S16 Sn5'
_chemical_formula_structural     Cu22Sn10S32
_chemical_formula_sum            'Cu22 S32 Sn10'
_chemical_formula_weight         3611.192
_space_group_IT_number           218
_space_group_name_Hall           'P -4n 2 3'
_space_group_name_H-M_alt        'P -4 3 n'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            1
_cell_length_a                   10.82345(3)
_cell_length_b                   10.82345(3)
_cell_length_c                   10.82345(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1267.935(6)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           'MARS beamline, SOLEIL'
_diffrn_radiation_wavelength     0.72733
_diffrn_source                   Synchrotron
_pd_meas_2theta_range_inc        0.001998
_pd_meas_2theta_range_max        69.99930
_pd_meas_2theta_range_min        1.01385
_pd_meas_number_of_points        34499
_pd_proc_2theta_range_inc        0.001998
_pd_proc_2theta_range_max        69.9993
_pd_proc_2theta_range_min        1.0138
_pd_proc_ls_prof_R_factor        10.6961
_pd_proc_ls_prof_wR_expected     9.7961
_pd_proc_ls_prof_wR_factor       14.2538
_pd_proc_wavelength              0.727334
_refine_ls_number_parameters     23
_refine_ls_number_reflns         549
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            81.8604
_cod_data_source_file            Cu22Sn10S32_COD.cif
_cod_data_source_block           Cu22Sn10S32
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        1267.934(6)
_cod_database_code               4350818
_pd_proc_ls_prof_cr_factor       23.8297
_pd_proc_ls_prof_cwr_factor      22.8093
_pd_proc_ls_prof_cwr_expected    15.6758
_pd_proc_ls_prof_chi2            2.1172
_pd_proc_ls_prof_echi2           2.1484