A new series of long-range ordered metastable phases in the system M‒Sb‒Te (M = Ge, Ag)
Schneider, Matthias N.; Seibald, Markus; Oeckler, Oliver; Dalton Transactions  (2009) 2004–2011; doi:10.1039/b814000f

data_7000756
_publ_section_title
;
 A new series of long-range ordered metastable phases in the system
 M--Sb--Te (M = Ge, Ag)
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2004
_journal_page_last               2011
_journal_paper_doi               10.1039/b814000f
_journal_year                    2009
_chemical_formula_sum            'Ge4.71 Sb31.29 Te15'
_chemical_formula_weight         6065.95
_chemical_name_systematic
; 
 germanium antimony telluride 
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                   4.2580(10)
_cell_length_b                   4.2580(10)
_cell_length_c                   97.23(2)
_cell_measurement_reflns_used    758
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.5
_cell_volume                     1526.7(6)
_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 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0288
_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       120
_diffrn_reflns_limit_l_min       -120
_diffrn_reflns_number            3700
_diffrn_reflns_theta_full        26.76
_diffrn_reflns_theta_max         26.76
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.880
_exptl_absorpt_correction_T_max  0.319
_exptl_absorpt_correction_T_min  0.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'from equivalents, scaled'
_exptl_crystal_colour            metallic_dark_grey
_exptl_crystal_density_diffrn    6.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2526.5
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.764
_refine_diff_density_min         -2.681
_refine_diff_density_rms         0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.286
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+17.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                385
_reflns_number_total             513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814000f.txt
_cod_data_source_block           018_m
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7000756