Pressure Effects on the Size of Type-I and Type-II Si-Clathrates Synthesized by Spark Plasma Sintering
Stefanoski, S.; Blosser, M. C.; Nolas, G. S.; Crystal Growth & Design 13 (2013) 195–; doi:10.1021/cg3013443

data_4507223
_publ_section_title
;
 Pressure Effects on the Size of Type-I and Type-II Si-Clathrates
 Synthesized by Spark Plasma Sintering
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              195
_journal_paper_doi               10.1021/cg3013443
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'Na4 Si23'
_chemical_formula_weight         732.22
_chemical_name_systematic        ' ?'
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_audit_creation_date             2012-09-10T10:25
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-09-10T10:25  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.19979(12)
_cell_length_b                   10.19979
_cell_length_c                   10.19979
_cell_volume                     1061.142(12)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_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.
;
_pd_block_id                     2012-09-10T10:25|MCB92SPSTYPEI_1|Mike|1
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.00997
_pd_meas_2theta_range_max        119.99504
_pd_meas_2theta_range_min        12.0
_pd_meas_number_of_points        10833
_pd_phase_name                   Na8Si46
_pd_proc_2theta_range_inc        0.00997
_pd_proc_2theta_range_max        119.99504
_pd_proc_2theta_range_min        12.0
_pd_proc_info_datetime           2012-09-10T10:25:26
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 20 terms.
 Shifted Chebyshev function of 1st kind
      1:    152.675     2:   -166.490     3:    134.806     4:   -91.5245    
      5:    66.2306     6:   -50.8591     7:    37.6062     8:   -30.8411    
      9:    26.1226    10:   -22.1911    11:    17.1105    12:   -13.1813    
     13:    10.3683    14:   -10.3013    15:    7.45623    16:   -5.72706    
     17:    1.70335    18:   -1.77144    19:    1.32271    20:   -1.22506    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0809
_pd_proc_ls_prof_wR_expected     0.0922
_pd_proc_ls_prof_wR_factor       0.1056
_pd_proc_number_of_points        10833
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.15
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.23702
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.891
_reflns_d_resolution_low         7.212
_reflns_limit_h_max              11
_reflns_limit_h_min              1
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_total             322
_cod_data_source_file            cg3013443_si_001.cif
_cod_data_source_block           MCB92SPSTYPEI_1_publ
_cod_original_cell_volume        1061.14(4)
_cod_database_code               4507223
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000