Cationic Clathrate I Si46-xPxTey(6.6(1) <= y <= 7.5(1), x <= 2y): Crystal Structure, Homogeneity Range, and Physical Properties
J. V. Zaikina; K. A. Kovnir; U. Burkhardt; W. Schnelle; F. Haarmann; U. Schwarz; Yu. Grin; A. V. Shevelkov; Inorganic Chemistry 48 (2009) 3720–3730; doi:10.1021/ic8023887

data_4301987
_publ_contact_author_address
;         Inorganic Synthesis Laboratory
          Moscow State University
          Leninskie Gory 1/3
          119992 Moscow
          Russia
;
_publ_contact_author_email       shev@inorg.chem.msu.ru
_publ_contact_author_fax         '7 095 939-4788'
_publ_contact_author_name        'Andrei V. Shevelkov'
_publ_contact_author_phone       '7 495 939-1200'
_publ_section_title
;
Cationic Clathrate I Si46-xPxTey(6.6(1) <= y <= 7.5(1), x <= 2y): Crystal
Structure, Homogeneity Range, and Physical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3720
_journal_page_last               3730
_journal_paper_doi               10.1021/ic8023887
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'Si31.4 P14.6 Te7.4'
_chemical_formula_structural     'P14.6 Si31.4 Te7.4'
_chemical_formula_sum            'P14.6 Si31.4 Te7.4'
_chemical_formula_weight         2281.11
_chemical_name_common            'silicon-phosphorus telluride'
_chemical_name_systematic        'silicon-phosphorus telluride'
_space_group_IT_number           200
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2 2 3'
_symmetry_space_group_name_H-M   'P m -3'
_audit_creation_date             2009-01-21T13:00
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   9.976551(24)
_cell_length_b                   9.976551
_cell_length_c                   9.976551
_cell_measurement_temperature    295(2)
_cell_volume                     992.982(2)
_computing_molecular_graphics    'Atoms 5.1 (E. Dowty, 2000)'
_computing_publication_material  EXPGUI
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295(2)
_diffrn_detector_type            '128 3He counting tubes'
_diffrn_measurement_device_type  D2b
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     2.3985
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    3.816
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  black
_pd_instr_location               'ILL, Grenoble'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        159.95
_pd_meas_2theta_range_min        0.05
_pd_meas_number_of_points        3199
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        159.7888
_pd_proc_2theta_range_min        -0.1111
_pd_proc_info_datetime           2009-01-22T14:20:34
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 14 terms.
 Shifted Chebyshev function of 1st kind
      1:    102.681     2:    6.60927     3:    22.7343     4:    3.26114    
      5:    2.52822     6:   0.819836     7:   0.185174     8:  -0.652607    
      9:  -0.888318    10:   0.278026    11:   0.345386    12:  -0.227234    
     13:  -0.260906    14:  -0.478537    
;
_pd_proc_ls_peak_cutoff          0.00010
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0001 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0313
_pd_proc_ls_prof_wR_expected     0.0293
_pd_proc_ls_prof_wR_factor       0.0399
_pd_proc_number_of_points        3199
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.37
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     41
_refine_ls_number_restraints     1
_refine_ls_R_Fsqd_factor         0.02488
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.228
_reflns_d_resolution_low         7.054
_reflns_limit_h_max              8
_reflns_limit_h_min              1
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              0
_reflns_number_total             126
_cod_data_source_file            ic8023887_si_001_2.cif
_cod_data_source_block           sample_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (111
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (148 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4301987
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000