Phosphide‒Tetrahedrite Ag6Ge10P12: Thermoelectric Performance of a Long-Forgotten Silver-Cluster Compound
Nuss, Jürgen; Wedig, Ulrich; Xie, Wenjie; Yordanov, Petar; Bruin, Jan; Hübner, Ralph; Weidenkaff, Anke; Takagi, Hidenori; Chemistry of Materials 29 (2017) 6956–; doi:10.1021/acs.chemmater.7b02474

data_4002838
_publ_section_title
;
 Phosphide--Tetrahedrite Ag6Ge10P12: Thermoelectric Performance of a
 Long-Forgotten Silver-Cluster Compound
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6956
_journal_paper_doi               10.1021/acs.chemmater.7b02474
_journal_volume                  29
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'Ag6 Ge10 P12'
_chemical_formula_sum            'Ag6 Ge10 P12'
_chemical_formula_weight         1744.76
_space_group_crystal_system      cubic
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.320(2)
_cell_length_b                   10.320(2)
_cell_length_c                   10.320(2)
_cell_measurement_reflns_used    2769
_cell_measurement_temperature    500.0(2)
_cell_measurement_theta_max      31.03
_cell_measurement_theta_min      2.79
_cell_volume                     1099.1(4)
_computing_cell_refinement       'SAINT32 (Bruker AXS)'
_computing_data_collection       'Bruker Suite (Bruker AXS)'
_computing_data_reduction        'SAINT32 (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      500.0(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SMART APEX, Bruker AXS'
_diffrn_measurement_method       \wscan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9006
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.328
_diffrn_reflns_theta_min         2.791
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    19.521
_exptl_absorpt_correction_T_max  0.273
_exptl_absorpt_correction_T_min  0.164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
semi empirical absorption correction with SADABS,
G.M. Sheldrick, SADABS, Version 2012/1, University of G\"ottingen. Germany. 
;
_exptl_crystal_colour            'silver grey'
_exptl_crystal_density_diffrn    5.272
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details
;
 Flack x determined using 197 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.011(10)
_refine_ls_extinction_coef       0.00131(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0213
_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^)+(0.0135P)^2^+6.4950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0452
_reflns_Friedel_coverage         0.764
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                470
_reflns_number_total             494
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm7b02474_si_006.cif
_cod_data_source_block           Ag6Ge10P12_500K
_cod_original_cell_volume        1099.1(7)
_cod_database_code               4002838
_shelx_estimated_absorpt_t_min   0.203
_shelx_estimated_absorpt_t_max   0.592
_shelxl_version_number           2013-4
_shelx_res_checksum              81207
_shelx_hkl_checksum              82051