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_7031376
_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            'Ge0.6 Sb2 Sn0.4 Te4'
_chemical_formula_weight         844.9
_chemical_name_common            'germanium tin antimony telluride'
_chemical_name_systematic        ' ?'
_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           'Jana2006 Version : 01/07/2011'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.26380(10)
_cell_length_b                   4.26380(10)
_cell_length_c                   41.346(3)
_cell_measurement_radiation      'Cu K\a'
_cell_measurement_reflns_used    1495
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.9
_cell_measurement_theta_min      4.6
_cell_volume                     650.97(5)
_computing_cell_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            FReLoN2k
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Heavy duty (Huber)'
_diffrn_measurement_method       oscillation
_diffrn_measurement_specimen_support 'glass fibre'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.42468
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            3659
_diffrn_reflns_theta_full        14.76
_diffrn_reflns_theta_max         19.01
_diffrn_reflns_theta_min         1.78
_diffrn_source_type              'ESRF beamline ID11'
_exptl_absorpt_coefficient_mu    5.55
_exptl_absorpt_correction_T_max  0.73959
_exptl_absorpt_correction_T_min  0.30807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS and XPREP'
_exptl_crystal_colour            metallic_dark_grey
_exptl_crystal_density_diffrn    6.466
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1047.5
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.65
_refine_diff_density_min         -3.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.59
_refine_ls_goodness_of_fit_ref   1.46
_refine_ls_number_constraints    13
_refine_ls_number_parameters     19
_refine_ls_number_reflns         298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.0034
_refine_ls_shift/su_mean         0.0017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0516
_reflns_number_gt                319
_reflns_number_total             370
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c4dt00336e1.cif
_cod_data_source_block
;
;
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (36
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (93
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        650.97(6)
_cod_original_sg_symbol_H-M      'R -3 m '
_cod_database_code               7031376