Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior
Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle; Acta Crystallographica Section B 55 (1999) 341–347; doi:10.1107/S0108768198018345

data_2002957
_publ_section_title
;
 Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a
 model for thermoelectric behavior
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              341
_journal_page_last               347
_journal_paper_doi               10.1107/S0108768198018345
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'La.743 Fe2.74 Co1.26 Sb12'
_chemical_formula_sum            'Co1.26 Fe2.74 La0.743 Sb12'
_chemical_formula_weight         1791.486
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_atom_type_scat_source
; Sears, V.F. (1992). Neutron News 3, 26-37.
UCLA Crystallographic Computing Package (Strouse 1994)

UCLA Crystallographic Computing Package - Program Least (Strouse 1994)

UCLA Crystallographic Computing Package - Program Reduce,
Lehmann-Larson algorithm (Strouse 1994)
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.0809(4)
_cell_length_b                   9.0809(4)
_cell_length_c                   9.0809(4)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    100
_cell_measurement_theta_max      42.63
_cell_measurement_theta_min      18.22
_cell_volume                     748.84(6)
_computing_cell_refinement
'UCLA Crystallographic Computing Package - Program Least (Strouse 1994)'
_computing_data_collection
'UCLA Crystallographic Computing Package (Strouse 1994)'
_computing_data_reduction
;UCLA Crystallographic Computing Package - Program Reduce,
Lehmann-Larson algorithm (Strouse 1994)
;
_computing_molecular_graphics    'ATOMS (Dowty 1993)'
_computing_structure_refinement  'GSAS (Larson & Von Dreele 1986)'
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type
; Huber 4-circle, Crystal Logic Controller, Helium-3 detector, DEC Alpha
computer
;
_diffrn_measurement_method       Radial-scans
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.8387
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.076
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1400
_diffrn_reflns_theta_max         50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.0165
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    7.943
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'sawn parallelepiped'
_exptl_crystal_F_000             20.63
_exptl_crystal_size_max          3.5
_exptl_crystal_size_mid          2.5
_exptl_crystal_size_min          2.5
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.42
_refine_ls_extinction_coef       2.4E-04
_refine_ls_extinction_method     'B-C type I Gaussian isotropic'
_refine_ls_goodness_of_fit_all   1.23
_refine_ls_goodness_of_fit_obs   1.518
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         330
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.0
_refine_ls_shift/esd_mean        0.0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=(2F~o~/\sF~o~^2^)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.031
_reflns_number_gt                330
_reflns_number_total             459
_reflns_threshold_expression     0.0
_cod_data_source_file            br0074.cif
_cod_data_source_block           phase5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=(2F~o~/\sF~o~^2^)^2^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=(2F~o~/\sF~o~^2^)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        748.83
_cod_original_formula_sum        'Co1.26 Fe2.74 La.743 Sb12'
_cod_database_code               2002957