Temperature-dependent ordering phenomena in single crystals of germanium antimony tellurides
Urban, Philipp; Schneider, Matthias N.; Oeckler, Oliver; Journal of Solid State Chemistry 227 (2015) 223–231; doi:10.1016/j.jssc.2015.04.007

data_1561923
_publ_section_title
;
 Temperature-dependent ordering phenomena in single crystals of germanium
 antimony tellurides
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              223
_journal_page_last               231
_journal_paper_doi               10.1016/j.jssc.2015.04.007
_journal_volume                  227
_journal_year                    2015
_chemical_absolute_configuration .
_chemical_formula_sum            'Ge0.555 Sb0.297 Te'
_chemical_formula_weight         204
_chemical_name_common            'germanium antimony telluride'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.049(6)
_cell_length_b                   6.049(6)
_cell_length_c                   6.049(6)
_cell_measurement_reflns_used    282
_cell_measurement_temperature    828(5)
_cell_measurement_theta_max      16.57
_cell_measurement_theta_min      3.34
_cell_volume                     221.3(4)
_computing_cell_refinement       SAINT
_computing_data_reduction        'SAINT and SADABS'
_computing_structure_refinement  JANA2006
_computing_structure_solution    'starting values from the literature'
_diffrn_ambient_temperature      828(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            FReLoN4M
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Heavy duty (Huber)'
_diffrn_measurement_method       oscillation
_diffrn_measurement_specimen_support 'silica glass capillary'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.40663
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            400
_diffrn_reflns_theta_full        14.121
_diffrn_reflns_theta_max         17.942
_diffrn_reflns_theta_min         3.24
_diffrn_source_type              'ESRF beamline ID11'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.75
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS and XPREP'
_exptl_crystal_colour            metallic_dark_grey
_exptl_crystal_density_diffrn    6.121
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             339.6
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.56
_refine_ls_extinction_coef       0.15(2)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.24
_refine_ls_goodness_of_fit_ref   1.28
_refine_ls_hydrogen_treatment    none
_refine_ls_number_constraints    1
_refine_ls_number_parameters     9
_refine_ls_number_reflns         109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.000625F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0363
_refine_ls_wR_factor_ref         0.0389
_reflns_number_gt                34
_reflns_number_total             38
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            JSSC-2015-227-223.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        221.3(7)
_cod_original_formula_sum        'Ge0.555 Sb0.297 Te1'
_cod_database_code               1561923