Synthesis of the Clathrate-I Phase Ba8-xSi46 via Redox Reactions
Ying Liang; Bodo Böhme; Marianne Reibold; Walter Schnelle; Ulrich Schwarz; Michael Baitinger; Hannes Lichte; Yuri Grin; Inorganic Chemistry 50 (2011) 4523–4528; doi:10.1021/ic2001859

data_4325074
_publ_contact_author_address
;
Max-Planck-Institut f\"ur Chemische Physik fester Stoffe
N\"othnitzer Str. 40
D-01187 Dresden
Germany
;
_publ_contact_author_email       grin@cpfs.mpg.de
_publ_contact_author_fax         49(351)46464002
_publ_contact_author_name        'Yuri Grin'
_publ_contact_author_phone       49(351)46464000
_publ_section_title
;
 Synthesis of the Clathrate-I Phase Ba8-xSi46 via Redox Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4523
_journal_page_last               4528
_journal_paper_doi               10.1021/ic2001859
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Ba6.31 Si46'
_chemical_formula_weight         2158.47
_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_space_group_name_H-M_alt        'P m -3 n'
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_audit_creation_method           'WinCSD program'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.2701(6)
_cell_length_b                   10.2701(6)
_cell_length_c                   10.2701(6)
_cell_measurement_radiation      CuK\a1
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2.5
_cell_measurement_wavelength     1.54056
_cell_volume                     1083.24(11)
_computing_cell_refinement       'WinCSD (Akselrud et al, 1993)'
_computing_publication_material
;
WinCSD (Akselrud et al, 1993)
L.G. Akselrud, P.Yu. Zavalii, Yu.N. Grin, 
V.K. Pecharsky, B. Baumgartner, E. W\"olfel,
(1993) Materials Science Forum, 133-136, 335-340
;
_computing_structure_refinement  'WinCSD (Akselrud et al, 1993)'
_computing_structure_solution    'WinCSD (Akselrud et al, 1993)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'STOE STADI P diffractometer'
_diffrn_radiation_monochromator  'Ge 111 crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    55.87
_exptl_crystal_density_diffrn    3.310
_exptl_crystal_F_000             997.36
_pd_char_colour                  dark-grey
_pd_char_particle_morphology     irregular
_pd_meas_2theta_range_max        119
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        5750
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_prof_R_factor        0.1274
_pd_proc_ls_prof_wR_factor       0.1253
_pd_spec_mounting                'packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     15
_refine_ls_R_I_factor            0.0524
_refine_ls_shift/su_max
;
;
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[Y~i~+\s(Y~i~)]
_refine_ls_weighting_scheme      sigma
_reflns_number_total             164
_cod_data_source_file            ic2001859_si_004.cif
_cod_data_source_block           Ba6.31Si46
_cod_original_cell_volume        1083.2(1)
_cod_database_code               4325074