Novel superstructure of the rocksalt type and element distribution in germanium tin antimony tellurides
Rosenthal, Tobias; Welzmiller, Simon; Neudert, Lukas; Urban, Philipp; Fitch, Andy; Oeckler, Oliver; Journal of Solid State Chemistry 219 (2014) 108–117; doi:10.1016/j.jssc.2014.07.014

data_1562240
_publ_section_title
;
 Novel superstructure of the rocksalt type and element distribution in
 germanium tin antimony tellurides
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              108
_journal_page_last               117
_journal_paper_doi               10.1016/j.jssc.2014.07.014
_journal_volume                  219
_journal_year                    2014
_chemical_formula_sum            'Ge3 Sb2 Sn Te7'
_chemical_formula_weight         1473.1599
_chemical_name_common            'germanium tin antimony telluride'
_chemical_name_systematic
; 
 germanium tin antimony telluride
;
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_creation_method           'TOPAS ACADEMIC 4.2 and PLATON'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.24990(4)
_cell_length_b                   4.24990(4)
_cell_length_c                   73.4677(9)
_cell_measurement_temperature    297(2)
_cell_volume                     1149.17(2)
_computing_molecular_graphics    'Diamond 3.2i'
_computing_publication_material  'TOPAS ACADEMIC 4.2'
_computing_structure_refinement  'TOPAS ACADEMIC 4.2'
_computing_structure_solution    model
_diffrn_ambient_temperature      297(2)
_diffrn_measurement_device_type
'powder diffractometer with scintillation counters'
_diffrn_measurement_method       spinning
_diffrn_measurement_specimen_support capillary
_diffrn_radiation_monochromator  Si-111
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.389937
_diffrn_source_type              'ESRF, beamline ID31'
_exptl_absorpt_coefficient_mu    9.37
_exptl_absorpt_process_details
;
;
_exptl_crystal_density_diffrn    6.39
_exptl_crystal_F_000             1836
_pd_calc_method                  'Rietveld refinement'
_pd_char_colour                  black
_pd_char_particle_morphology     'powder with platelet-shaped crystallites'
_pd_meas_number_of_points        6701
_pd_proc_info_excluded_regions
;
 none
;
_pd_proc_ls_prof_R_factor        0.049
_pd_proc_ls_prof_wR_factor       0.068
_pd_proc_number_of_points        6701
_refine_ls_goodness_of_fit_all   2.84
_refine_ls_matrix_type           full
_refine_ls_number_constraints    9
_refine_ls_number_parameters     120
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.012
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_number_total             654
_cod_data_source_file            JSSC-2014-219-108.cif
_cod_data_source_block           1
_cod_original_cell_volume        1149.17(3)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               1562240
_pd_proc_ls_prof_r_expected      0.024