Disorder in Ag~7~GeSe~5~I, a superionic conductor: temperature-dependent anharmonic structural study
Stéphanie Albert; Sébastien Pillet; Claude Lecomte; Annie Pradel; Michel Ribes; Acta Crystallographica Section B 64 (2008) 1–11; doi:10.1107/S0108768107059642

data_2103081
_publ_section_title
;
 Disorder in Ag~7~GeSe~5~I, a superionic conductor:
 temperature-dependent anharmonic structural study
;
_journal_coeditor_code           CK5029
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               11
_journal_paper_doi               10.1107/S0108768107059642
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'Ag7 Ge Se5 I'
_chemical_formula_sum            'Ag7 Ge I Se5'
_chemical_formula_weight         1349.4
_chemical_name_systematic        ?
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_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9600(7)
_cell_length_b                   10.9600(7)
_cell_length_c                   10.9600(7)
_cell_measurement_reflns_used    259
_cell_measurement_temperature    50
_cell_measurement_theta_max      32.32
_cell_measurement_theta_min      5.26
_cell_volume                     1316.53(15)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'SORTAV blessing (1997)'
_computing_molecular_graphics    'ORTEPIII (Farrugia, 1997)'
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      50
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measurement_device_type  Xcalibur-Saphire2
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       2
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
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_diffrn_reflns_theta_full        32.32
_diffrn_reflns_theta_max         32.32
_diffrn_reflns_theta_min         5.26
_exptl_absorpt_coefficient_mu    28.3
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.8149
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         5.61
_refine_diff_density_min         -2.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.78
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_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.0125
_refine_ls_shift/su_mean         0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/\s^2^(I)
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.0329
_reflns_number_gt                259
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ck5029.cif
_cod_data_source_block           50K
_cod_original_cell_volume        1316.5(15)
_cod_original_sg_symbol_Hall     'F -4;2;3'
_cod_original_formula_sum        'Ag7 Ge Se5 I'
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_cod_database_fobs_code          2103081