#------------------------------------------------------------------------------
#$Date: 2019-10-09 09:46:25 +0300 (Wed, 09 Oct 2019) $
#$Revision: 219190 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/44/7234483.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7234483
loop_
_publ_author_name
'Felix Fahrnbauer'
'Stefan Maier'
'Martin Grundei'
'Nadja Giesbrecht'
'Markus Nentwig'
'Tobias Rosenthal'
'Gerald Wagner'
'G. Jeffrey Snyder'
'Oliver Oeckler'
_publ_section_title
;
 Heterostructures of skutterudites and germanium antimony tellurides -
 structure analysis and thermoelectric properties of bulk samples
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10525
_journal_page_last               10533
_journal_paper_doi               10.1039/C5TC01509J
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'Ge0.77 Sb0.15 Te'
_chemical_formula_weight         202.19
_chemical_name_common            'germanium antimony telluride'
_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     model
_atom_sites_solution_secondary   none
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.2348(11)
_cell_length_b                   4.2348(11)
_cell_length_c                   10.373(3)
_cell_measurement_temperature    293(2)
_cell_volume                     161.10(8)
_computing_cell_refinement       SAINT
_computing_data_collection       'Spec software'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    model
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Heavy Duty (Huber)'
_diffrn_measurement_method       oscillation
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.2946
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            871
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        10.181
_diffrn_reflns_theta_max         15.361
_diffrn_reflns_theta_min         2.442
_diffrn_source                   'ESRF beamline ID11'
_exptl_absorpt_coefficient_mu    9.051
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            metallic_dark_grey
_exptl_crystal_density_diffrn    6.252
_exptl_crystal_description       microcrystallite
_exptl_crystal_F_000             253.4
_exptl_crystal_size_max          0.0005
_exptl_crystal_size_mid          0.0003
_exptl_crystal_size_min          0.0001
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.191
_refine_ls_abs_structure_details
;
 Flack x determined using 125 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.32(4)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+0.1858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.979
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.938
_reflns_number_gt                871
_reflns_number_total             871
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-10525.cif
_cod_data_source_block           FFSM21B_matrix
_cod_original_cell_volume        161.10(11)
_cod_database_code               7234483
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_absorpt_special_details
;
There is almost no absorption in such a microcrystal, the correction
by SADABS with a transmission ratio 0.49 / 1 describes scaling and beam
inhomogeneity rather than absorption.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.0000 0.0000 0.0203(12) 0.018(4) Uani 0.7693 6 d S T P . .
Sb1 Sb 0.0000 0.0000 0.0203(12) 0.018(4) Uani 0.1538 6 d S T P . .
Te2 Te 0.0000 0.0000 0.5000 0.0200(15) Uani 1 6 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ge Ge 0.2870 0.3609 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.0537 2.0709 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.0510 2.2176 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Te2 Ge1 Te2 94.7(3) 13_554 13_444
Te2 Ge1 Te2 94.7(3) 13_554 13_544
Te2 Ge1 Te2 94.7(3) 13_444 13_544
Sb1 Te2 Ge1 0.0 7_445 7_445
Sb1 Te2 Sb1 94.7(3) 7_445 7
Ge1 Te2 Sb1 94.7(3) 7_445 7
Sb1 Te2 Ge1 94.7 7_445 7
Ge1 Te2 Ge1 94.7(3) 7_445 7
Sb1 Te2 Ge1 0.0 7 7
Sb1 Te2 Ge1 94.7 7_445 7_455
Ge1 Te2 Ge1 94.7(3) 7_445 7_455
Sb1 Te2 Ge1 94.7 7 7_455
Ge1 Te2 Ge1 94.7(3) 7 7_455
Sb1 Te2 Sb1 94.7(3) 7_445 7_455
Ge1 Te2 Sb1 94.7(3) 7_445 7_455
Sb1 Te2 Sb1 94.7(3) 7 7_455
Ge1 Te2 Sb1 94.7(3) 7 7_455
Ge1 Te2 Sb1 0.0(4) 7_455 7_455
Sb1 Te2 Sb1 173.4(4) 7_445 13
Ge1 Te2 Sb1 173.4(4) 7_445 13
Sb1 Te2 Sb1 89.72(4) 7 13
Ge1 Te2 Sb1 89.72(4) 7 13
Ge1 Te2 Sb1 89.72(4) 7_455 13
Sb1 Te2 Sb1 89.72(4) 7_455 13
Sb1 Te2 Sb1 89.72(4) 7_445 13_445
Ge1 Te2 Sb1 89.72(4) 7_445 13_445
Sb1 Te2 Sb1 173.4(4) 7 13_445
Ge1 Te2 Sb1 173.4(4) 7 13_445
Ge1 Te2 Sb1 89.72(4) 7_455 13_445
Sb1 Te2 Sb1 89.72(4) 7_455 13_445
Sb1 Te2 Sb1 85.5(3) 13 13_445
Sb1 Te2 Sb1 89.72(4) 7_445 13_545
Ge1 Te2 Sb1 89.72(4) 7_445 13_545
Sb1 Te2 Sb1 89.72(4) 7 13_545
Ge1 Te2 Sb1 89.72(4) 7 13_545
Ge1 Te2 Sb1 173.4(4) 7_455 13_545
Sb1 Te2 Sb1 173.4(4) 7_455 13_545
Sb1 Te2 Sb1 85.5(3) 13 13_545
Sb1 Te2 Sb1 85.5(3) 13_445 13_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 Te2 2.878(7) 13_554
Ge1 Te2 2.878(7) 13_444
Ge1 Te2 2.878(7) 13_544
Te2 Sb1 2.878(7) 7_445
Te2 Ge1 2.878(7) 7_445
Te2 Sb1 2.878(7) 7
Te2 Ge1 2.878(7) 7
Te2 Ge1 2.878(7) 7_455
Te2 Sb1 2.878(7) 7_455
Te2 Sb1 3.121(8) 13
Te2 Sb1 3.121(8) 13_445
Te2 Sb1 3.121(8) 13_545
