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_4330800
_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            'P16 Se1.06 Si30 Te6.94'
_chemical_formula_weight         2307.46
_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                   9.9411(6)
_cell_length_b                   9.9411(6)
_cell_length_c                   9.9411(6)
_cell_measurement_temperature    298
_cell_volume                     982.43(10)
_computing_cell_refinement       WinGX
_computing_data_collection       'CAD4 (Nonius)'
_computing_data_reduction        'XCAD7 (P.McArdle, 1999)'
_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  'Nonius CAD4F'
_diffrn_measurement_method       \w--2\q
_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  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3534
_diffrn_reflns_theta_full        32.43
_diffrn_reflns_theta_max         32.43
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  7200
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    7.655
_exptl_absorpt_correction_T_max  0.484
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'gray metallic'
_exptl_crystal_density_diffrn    3.900
_exptl_crystal_description       cube
_exptl_crystal_F_000             1057
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.290
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.290
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0214
_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^)+(0.0000P)^2^+1.4191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0403
_reflns_number_gt                339
_reflns_number_total             345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3010097_si_002_03.cif
_cod_data_source_block           '[Si,P]46Te6.94Se1.06_crystal_III'
_cod_original_cell_volume        982.4(1)
_cod_database_code               4330800