Heterostructures of skutterudites and germanium antimony tellurides - structure analysis and thermoelectric properties of bulk samples
Felix Fahrnbauer; Stefan Maier; Martin Grundei; Nadja Giesbrecht; Markus Nentwig; Tobias Rosenthal; Gerald Wagner; G. Jeffrey Snyder; Oliver Oeckler; Journal of Materials Chemistry C 3 (2015) 10525–10533; doi:10.1039/C5TC01509J

data_7234483
_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/[\s^2^(Fo^2^)+0.1858P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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.
;
_shelx_res_checksum              60489
_shelx_hkl_checksum              3915