#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/29/2002953.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2002953 loop_ _publ_author_name 'Chakoumakos, Bryan C.' 'Sales, Brian C.' 'Mandrus, David' 'Keppens, Veerle' _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.' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 9.0971(6) _cell_length_b 9.0971(6) _cell_length_c 9.0971(6) _cell_measurement_reflns_used 31 _cell_measurement_temperature 295 _cell_measurement_theta_max 42.63 _cell_measurement_theta_min 18.22 _cell_volume 752.85(9) _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 295 _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 0.046 _diffrn_reflns_av_sigmaI/netI 0.08 _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 1405 _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 7.901 _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 1.05 _refine_diff_density_min -0.48 _refine_ls_extinction_coef 2.32E-04 _refine_ls_extinction_method 'B-C type I Gaussian isotropic' _refine_ls_goodness_of_fit_all 1.31 _refine_ls_goodness_of_fit_obs 1.735 _refine_ls_matrix_type full _refine_ls_number_parameters 13 _refine_ls_number_reflns 321 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs 0.045 _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 0.035 _reflns_number_gt 321 _reflns_number_total 463 _reflns_threshold_expression 0.0 _cod_data_source_file br0074.cif _cod_data_source_block phase1 _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 752.85 _cod_original_formula_sum 'Co1.26 Fe2.74 La.743 Sb12' _cod_database_code 2002953 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2+y,1/2+z -x,-y,z 1/2-x,1/2-y,1/2+z x,-y,-z 1/2+x,1/2-y,1/2-z -x,y,-z 1/2-x,1/2+y,1/2-z -z,-x,-y 1/2-z,1/2-x,1/2-y -z,x,y 1/2-z,1/2+x,1/2+y z,-x,y 1/2+z,1/2-x,1/2+y z,x,-y 1/2+z,1/2+x,1/2-y y,z,x 1/2+y,1/2+z,1/2+x -y,z,-x 1/2-y,1/2+z,1/2-x -y,-z,x 1/2-y,1/2-z,1/2+x y,-z,-x 1/2+y,1/2-z,1/2-x -x,-y,-z 1/2-x,1/2-y,1/2-z x,y,-z 1/2+x,1/2+y,1/2-z -x,y,z 1/2-x,1/2+y,1/2+z x,-y,z 1/2+x,1/2-y,1/2+z z,x,y 1/2+z,1/2+x,1/2+y z,-x,-y 1/2+z,1/2-x,1/2-y -z,x,-y 1/2-z,1/2+x,1/2-y -z,-x,y 1/2-z,1/2-x,1/2+y -y,-z,-x 1/2-y,1/2-z,1/2-x y,-z,x 1/2+y,1/2-z,1/2+x y,z,-x 1/2+y,1/2+z,1/2-x -y,z,x 1/2-y,1/2+z,1/2+x loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 La .0197(9) .0197(9) .0197(9) .0 .0 .0 Fe .00535(18) .00535(18) .00535(18) .00047(16) .00047(16) .00047(16) Co .00535(18) .00535(18) .00535(18) .00047(16) .00047(16) .00047(16) Sb .0052(3) .0100(3) .0070(3) .0 .0 .0013(3) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy La .0 .0 .0 .0196(9) Uani .743(17) Fe .25 .25 .25 .00530(10) Uani .685(8) Co .25 .25 .25 .00530(10) Uani .315(8) Sb .0 .33678(9) .16021(8) .0074(3) Uani 1.0 loop_ _atom_type_symbol FE LA CO SB loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag Sb Fe,Co Sb 95.17(2) yes Sb Fe,Co Sb 84.83(2) yes Fe,Co Sb Fe,Co 126.91(3) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag La Sb 3.3927(9) yes Fe,Co Sb 2.5422(4) yes Sb Sb 2.9140(10) yes Sb Sb 2.9690(10) yes Sb Sb 3.4294(8) yes