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_2103085
_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        ?
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0256(4)
_cell_length_b                   11.0256(4)
_cell_length_c                   11.0256(4)
_cell_measurement_reflns_used    230
_cell_measurement_temperature    250
_cell_measurement_theta_max      32.34
_cell_measurement_theta_min      3.20
_cell_volume                     1340.31(8)
_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      250
_diffrn_measured_fraction_theta_full 0.99
_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'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            284
_diffrn_reflns_theta_full        32.34
_diffrn_reflns_theta_max         32.34
_diffrn_reflns_theta_min         3.20
_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    6.694
_exptl_crystal_density_meas      3.20
_exptl_crystal_density_method    32.38
_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         1.40
_refine_diff_density_min         -1.04
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.92
_refine_ls_number_parameters     37
_refine_ls_number_reflns         284
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.0239
_refine_ls_shift/su_mean         0.0034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/\s^2^(I)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                230
_reflns_number_total             3491
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ck5029.cif
_cod_data_source_block           250K
_cod_original_cell_volume        1340.3(8)
_cod_original_sg_symbol_Hall     'F -4;2;3'
_cod_original_formula_sum        'Ag7 Ge Se5 I'
_cod_database_code               2103085
_cod_database_fobs_code          2103085