Layered germanium tin antimony tellurides: element distribution, nanostructures and thermoelectric properties.
Welzmiller, Simon; Rosenthal, Tobias; Ganter, Pirmin; Neudert, Lukas; Fahrnbauer, Felix; Urban, Philipp; Stiewe, Christian; de Boor, Johannes; Oeckler, Oliver; Dalton transactions (Cambridge, England : 2003) 43 (2014) 10529–10540; doi:10.1039/c4dt00336e

data_7031378
_publ_section_title
;
 Layered germanium tin antimony tellurides: element distribution,
 nanostructures and thermoelectric properties.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10529
_journal_page_last               10540
_journal_paper_doi               10.1039/c4dt00336e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'Ge0.5 Sb2 Sn0.5 Te4'
_chemical_formula_weight         849.595
_chemical_name_common            'Germanium Tin Antimony Telluride'
_chemical_name_systematic
; 
 Germanium Tin Antimony Telluride
;
_space_group_IT_number           166
_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 4.1 + PLATON'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.27072(12)
_cell_length_b                   4.27072(12)
_cell_length_c                   41.376(3)
_cell_measurement_temperature    297(2)
_cell_volume                     653.55(5)
_computing_molecular_graphics    'Diamond 3.2i'
_computing_publication_material  'TOPAS ACADEMIC 4.1'
_computing_structure_refinement  'TOPAS ACADEMIC 4.1'
_computing_structure_solution    none
_diffrn_ambient_temperature      297(2)
_diffrn_measurement_device_type  'HUBER G670'
_diffrn_radiation_monochromator  Ge-111
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540596&#x00A0;
_exptl_absorpt_coefficient_mu    164.971
_exptl_absorpt_process_details
;
TOPAS:
;
_exptl_crystal_density_diffrn    6.477
_exptl_crystal_F_000             1053
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  black
_pd_char_particle_morphology     platelet
_pd_meas_number_of_points        1881
_pd_proc_info_excluded_regions
;
 ?
;
_pd_proc_ls_prof_R_factor        0.02375
_pd_proc_ls_prof_wR_factor       0.03419
_pd_proc_number_of_points        1881
_refine_ls_goodness_of_fit_all   1.478
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     37
_refine_ls_number_restraints     6
_refine_ls_R_I_factor            0.03292
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_number_total             117
_cod_data_source_file            c4dt00336e3.cif
_cod_data_source_block           Template
_cod_original_cell_volume        653.55(7)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Ge0.50 Sb2 Sn0.50 Te4'
_cod_database_code               7031378
_pd_proc_ls_prof_r_expected      0.02356