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_1562239
_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            'Ge3.26 Sb1.1 Sn1.1 Te6'
_chemical_formula_weight         1266.73
_chemical_name_common            'germanium tin antimony telluride'
_chemical_name_systematic
; 
 germanium tin antimony telluride (3.26/1.1/1.1/6) 
;
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 m 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   4.280(1)
_cell_length_b                   4.280(1)
_cell_length_c                   20.966(3)
_cell_measurement_reflns_used    1190
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      2.3
_cell_volume                     332.61(12)
_computing_cell_refinement       'IPDS software package (Stoe, 2002)'
_computing_data_collection       'IPDS software package (Stoe, 2002)'
_computing_data_reduction        'X-Area (Stoe, 2002)'
_computing_molecular_graphics    'Diamond 3.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56085
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5527
_diffrn_reflns_theta_full        21.89
_diffrn_reflns_theta_max         21.89
_diffrn_reflns_theta_min         2.30
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.838
_exptl_absorpt_correction_T_max  0.31
_exptl_absorpt_correction_T_min  0.14
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XPREP, Bruker, 2001'
_exptl_crystal_colour            metallic_dark_grey
_exptl_crystal_density_diffrn    6.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             527.1
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.292
_refine_diff_density_min         -1.863
_refine_diff_density_rms         0.351
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         5527
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.2168
_reflns_number_gt                160
_reflns_number_total             389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-219-108.cif
_cod_data_source_block           opt_vierling_h5_2skalen
_cod_original_cell_volume        332.61(19)
_cod_original_formula_sum        'Ge3.26 Sb1.10 Sn1.10 Te6'
_cod_database_code               1562239