Homo- and Heterovalent Substitutions in the New Clathrates I Si30P16Te8-xSex and Si30+xP16-xTe8-xBrx: Synthesis, Crystal Structure, and Thermoelectric Properties
Nikolay S. Abramchuk; Wilder Carrillo-Cabrera; Igor Veremchuk; Niels Oeschler; Andrei V. Olenev; Yurii Prots; Ulrich Burkhardt; Evgeny V. Dikarev; Yuri Grin; Andrei V. Shevelkov; Inorganic Chemistry 51 (2012) 11396–11405; doi:10.1021/ic3010097

data_4330810
_publ_contact_author_address
;
Max-Planck-Institut f\"ur Chemische Physik fester Stoffe
N\"othnitzer Str. 40
01187 Dresden
Germany
;
_publ_contact_author_email       Nikolay.Abramchuk@cpfs.mpg.de
_publ_contact_author_fax         49(351)46464002
_publ_contact_author_name        'Abramchuk, Nikolay'
_publ_contact_author_phone       49(351)46462236
_publ_section_title
;
 Homo- and Heterovalent Substitutions in the New Clathrates I
 Si30P16Te8-xSex and Si30+xP16-xTe8-xBrx: Synthesis, Crystal Structure,
 and Thermoelectric Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11396
_journal_page_last               11405
_journal_paper_doi               10.1021/ic3010097
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Br5.01 P9.61 Si36.39 Te2.3'
_chemical_formula_weight         2013.65
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.0340(4)
_cell_length_b                   10.0340(4)
_cell_length_c                   10.0340(4)
_cell_measurement_temperature    298
_cell_volume                     1010.23(7)
_computing_cell_refinement       WinGX
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  WinGX
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC7'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0115
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7998
_diffrn_reflns_theta_full        29.89
_diffrn_reflns_theta_max         29.89
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    8.096
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'gray metallic'
_exptl_crystal_density_diffrn    3.310
_exptl_crystal_description       cube
_exptl_crystal_F_000             949
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_ls_extinction_coef       0.0017(6)
_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   1.618
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.618
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+1.3194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0614
_reflns_number_gt                291
_reflns_number_total             291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3010097_si_002_13.cif
_cod_data_source_block           '[Si,P]46Te2.30Br5.01_crystal_VI'
_cod_original_formula_sum        'Br5.01 P9.61 Si36.39 Te2.30'
_cod_database_code               4330810