Structure and thermal conductivity of Na1−Ge3+
Beekman, M.; Stefanoski, S.; Wong-Ng, W.; Kaduk, J.A.; Huang, Q.; Reeg, C.; Bowers, C.R.; Nolas, G.S.; Journal of Solid State Chemistry 183 (2010) 1272–1277; doi:10.1016/j.jssc.2010.03.035

data_1563563
_publ_section_title
;
 Structure and thermal conductivity of Na1&#x2212;Ge3+
;
_journal_issue                   6
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1272
_journal_page_last               1277
_journal_paper_doi               10.1016/j.jssc.2010.03.035
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'Ge12.31 Na2.85'
_chemical_formula_weight         959.05
_space_group_IT_number           175
_space_group_name_Hall           '-P 6'
_space_group_name_H-M_alt        'P 6/m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 6/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   15.05399(5)
_cell_length_b                   15.05399
_cell_length_c                   3.968450(15)
_cell_volume                     778.852(4)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.97
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4958
_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_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        43.9
_pd_meas_2theta_range_min        2.0
_pd_meas_number_of_points        41901
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        43.9
_pd_proc_2theta_range_min        2.0
_pd_proc_info_datetime           2006-06-17T08:48:29
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  3 terms.
 Shifted Chebyshev function of 1st kind
      1:   -12.8704     2:   -5.41763     3:    4.34555    
;
_pd_proc_ls_peak_cutoff          0.01000
_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.
 #1(GU)   =   59.040 #2(GV)   =    0.000 #3(GW)   =    0.059
 #4(LX)   =    0.224 #5(LY)   =   21.144 #6(trns) =    0.000
 #7(asym) =   0.0475 #8(shft) =   0.0000 #9(GP)   =    0.000
 #10(stec)=    -0.28 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0257
_pd_proc_ls_prof_wR_expected     0.0303
_pd_proc_ls_prof_wR_factor       0.0445
_pd_proc_number_of_points        41901
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.47
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_restraints     8
_refine_ls_R_Fsqd_factor         0.10255
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.666
_reflns_d_resolution_low         7.527
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_total             1037
_cod_data_source_file            JSSC-2010-183-1272.cif
_cod_data_source_block           NAGE3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (106 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (56 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        778.852(5)
_cod_database_code               1563563
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000