#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2002961.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_2002961 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_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 9.0762(12) _cell_length_b 9.0762(12) _cell_length_c 9.0762(12) _cell_measurement_reflns_used 31 _cell_measurement_temperature 10 _cell_measurement_theta_max 42.63 _cell_measurement_theta_min 18.22 _cell_volume 747.67(17) _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 10 _diffrn_measurement_device_type ; Huber 4-circle, Crystal Logic Controller, Helium-3 detector, DEC Alpha computer ; _diffrn_measurement_method Radial-scans _diffrn_radiation_type neutron _diffrn_radiation_wavelength .8387 _diffrn_reflns_av_R_equivalents .047 _diffrn_reflns_av_sigmaI/netI .067 _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 1492 _diffrn_reflns_theta_max 50 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 200 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .0165 _exptl_absorpt_correction_type none _exptl_crystal_colour silver _exptl_crystal_density_diffrn 7.955 _exptl_crystal_density_meas 'not measured' _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 .72 _refine_diff_density_min -.57 _refine_ls_extinction_coef 3.1E-04 _refine_ls_extinction_method 'B-C type I Gaussian isotropic' _refine_ls_goodness_of_fit_all 1.16 _refine_ls_goodness_of_fit_obs 1.343 _refine_ls_matrix_type full _refine_ls_number_parameters 11 _refine_ls_number_reflns 323 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs .037 _refine_ls_shift/esd_max .0 _refine_ls_shift/esd_mean .0 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme w=(2F~o~/\sF~o~^2^)^2^ _refine_ls_wR_factor_obs .029 _reflns_number_gt 323 _reflns_number_total 472 _reflns_threshold_expression .0 _[local]_cod_data_source_file br0074.cif _[local]_cod_data_source_block phase9 _[local]_cod_chemical_formula_sum_orig 'Co1.26 Fe2.74 La.743 Sb12' _cod_original_cell_volume 747.67 _cod_database_code 2002961 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 .0069(3) .0069(3) .0069(3) .0 .0 .0 Fe .00263(12) .00263(12) .00263(12) -.00010(13) -.00010(13) -.00010(13) Co .00263(12) .00263(12) .00263(12) -.00010(13) -.00010(13) -.00010(13) Sb .00188(19) .0046(2) .00223(19) .0 .0 .00040(19) 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 .0069(3) Uani .743 Fe .25 .25 .25 .00260(10) Uani .686 Co .25 .25 .25 .00260(10) Uani .314 Sb .0 .33669(7) .15998(6) .0029(2) 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 95.12(2) yes Sb Fe,Co Sb 84.87(2) yes Fe,Co Sb Fe,Co 126.88(2) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag La Sb 3.3833(8) yes Fe,Co Sb 2.5368(4) yes Sb Sb 2.9040(10) yes Sb Sb 2.9640(10) yes Sb Sb 3.4237(8) yes