#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:22:31 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1236 $ #$URL: svn://localhost/testcod/cif/4/00/00/4000035.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4000035 loop_ _publ_author_name 'He, Tao' 'Chen, Jiazhong' 'Rosenfeld, H. David' 'Subramanian, M. A.' _publ_section_title ; Thermoelectric Properties of Indium-Filled Skutterudites ; _journal_issue 3 _journal_name_full 'Chemistry of Materials' _journal_page_first 759 _journal_page_last 762 _journal_paper_doi 10.1021/cm052055b _journal_volume 18 _journal_year 2006 _chemical_formula_sum 'Co In0.05 Sb3' _chemical_formula_weight 429.92 _space_group_IT_number 204 _space_group_name_Hall '-I 2 2 3' _space_group_name_H-M_alt 'I m -3' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'I m -3' _audit_creation_date 2005-09-06T12:53 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2005-09-06T12:53 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 8 _cell_length_a 9.05294(6) _cell_length_b 9.05294 _cell_length_c 9.05294 _cell_volume 741.940(5) _computing_structure_refinement GSAS _diffrn_radiation_polarisn_ratio 0.97 _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 0.351164 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _pd_block_id 2005-09-06T12:53|IN_DOPED_COSB3|H._David_Rosenfeld|5BMC _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 4.0 _pd_meas_2theta_range_max 0.0 _pd_meas_2theta_range_min 4.0 _pd_meas_number_of_points 0 _pd_phase_name CoSb3 _pd_proc_2theta_range_inc 4.0 _pd_proc_2theta_range_max -0.01 _pd_proc_2theta_range_min 3.99 _pd_proc_info_datetime 2005-09-06T12:53:13 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 5 terms. Shifted Chebyshev function of 1st kind 1: 4.44247 2: -2.77101 3: 1.76531 4: -0.831981 5: 0.370803 ; _pd_proc_ls_peak_cutoff 0.00400 _pd_proc_ls_profile_function ; CW Profile function number 3 with 19 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. #1(GU) = 3.302 #2(GV) = -0.070 #3(GW) = -0.600 #4(GP) = 0.608 #5(LX) = 0.012 #6(LY) = 2.086 #7(S/L) = 0.0031 #8(H/L) = 0.0033 #9(trns) = -1.25 #10(shft)= 0.4593 #11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00 #14(L11) = 0.000 #15(L22) = 0.000 #16(L33) = 0.000 #17(L12) = 0.000 #18(L13) = 0.000 #19(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0040 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0802 _pd_proc_ls_prof_wR_expected 0.1024 _pd_proc_ls_prof_wR_factor 0.1119 _pd_proc_number_of_points 0 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.04 _refine_ls_matrix_type full _refine_ls_number_parameters 12 _refine_ls_number_restraints 0 _refine_ls_R_Fsqd_factor 0.05684 _refine_ls_shift/su_max 0.06 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 1.232 _reflns_d_resolution_low 4.526 _reflns_limit_h_max 7 _reflns_limit_h_min 1 _reflns_limit_k_max 5 _reflns_limit_k_min 0 _reflns_limit_l_max 4 _reflns_limit_l_min 0 _reflns_number_observed 49 _cod_data_source_file cm052055bsi20050912_021514.cif _cod_data_source_block IN_DOPED_COSB3_publ _cod_original_cell_volume 741.94031 _cod_original_sg_symbol_H-M 'I m 3' _cod_database_code 4000035 _gsas_exptl_extinct_corr_t_min 1.00000 _gsas_exptl_extinct_corr_t_max 1.00000 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x,+y,-z 5 -z,+x,+y 6 +y,-z,+x 7 -z,+x,-y 8 -y,-z,+x 9 +y,-z,-x 10 -x,+y,-z 11 -z,-x,+y 12 +x,-y,-z -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x,-y,+z -5 +z,-x,-y -6 -y,+z,-x -7 +z,-x,+y -8 +y,+z,-x -9 -y,+z,+x -10 +x,-y,+z -11 +z,+x,-y -12 -x,+y,+z 101 +x+1/2,+y+1/2,+z+1/2 102 +z+1/2,+x+1/2,+y+1/2 103 +y+1/2,+z+1/2,+x+1/2 104 +x+1/2,+y+1/2,-z+1/2 105 -z+1/2,+x+1/2,+y+1/2 106 +y+1/2,-z+1/2,+x+1/2 107 -z+1/2,+x+1/2,-y+1/2 108 -y+1/2,-z+1/2,+x+1/2 109 +y+1/2,-z+1/2,-x+1/2 110 -x+1/2,+y+1/2,-z+1/2 111 -z+1/2,-x+1/2,+y+1/2 112 +x+1/2,-y+1/2,-z+1/2 -101 -x+1/2,-y+1/2,-z+1/2 -102 -z+1/2,-x+1/2,-y+1/2 -103 -y+1/2,-z+1/2,-x+1/2 -104 -x+1/2,-y+1/2,+z+1/2 -105 +z+1/2,-x+1/2,-y+1/2 -106 -y+1/2,+z+1/2,-x+1/2 -107 +z+1/2,-x+1/2,+y+1/2 -108 +y+1/2,+z+1/2,-x+1/2 -109 -y+1/2,+z+1/2,+x+1/2 -110 +x+1/2,-y+1/2,+z+1/2 -111 +z+1/2,+x+1/2,-y+1/2 -112 -x+1/2,+y+1/2,+z+1/2 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity CO CO1 0.25 0.25 0.25 1.0 Uiso 0.0035 8 SB SB2 0.0 0.33557 0.15823 1.0 Uiso 0.0054 24 IN IN3 0.0 0.0 0.0 0.2 Uiso 0.036 2 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source CO 8.0 0.000 0.000 12.2841 4.27910 7.34090 0.27840 4.00340 13.5359 2.34880 71.1692 1.01180 International_Tables_Vol_C SB 24.0 0.000 0.000 19.6418 5.30340 19.0455 0.46070 5.03710 27.9074 2.68270 75.2825 4.59090 International_Tables_Vol_C IN 0.4 0.000 0.000 19.1624 0.54760 18.5596 6.37760 4.29480 25.8499 2.03960 92.8029 4.93910 International_Tables_Vol_C loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag SB2 CO1 SB2 94.62030(10) 1_555 . 2_555 N SB2 CO1 SB2 94.6203(4) 1_555 . 3_555 N SB2 CO1 SB2 85.37970(10) 1_555 . 107_555 N SB2 CO1 SB2 85.3797(4) 1_555 . 108_555 N SB2 CO1 SB2 179.9802 1_555 . 112_555 N SB2 CO1 SB2 94.62030(30) 2_555 . 3_555 N SB2 CO1 SB2 179.9802 2_555 . 107_555 N SB2 CO1 SB2 85.37970(30) 2_555 . 108_555 N SB2 CO1 SB2 85.37970(10) 2_555 . 112_555 N SB2 CO1 SB2 85.37970(30) 3_555 . 107_555 N SB2 CO1 SB2 179.9802 3_555 . 108_555 N SB2 CO1 SB2 85.3797(4) 3_555 . 112_555 N SB2 CO1 SB2 94.62030(30) 107_555 . 108_555 N SB2 CO1 SB2 94.62030(10) 107_555 . 112_555 N SB2 CO1 SB2 94.6203(4) 108_555 . 112_555 N CO1 SB2 CO1 126.69590(20) 1_555 . 5_555 N CO1 SB2 SB2 109.15210(20) 1_555 . 4_555 N CO1 SB2 SB2 107.813 1_555 . -4_565 N CO1 SB2 SB2 109.15210(20) 5_555 . 4_555 N CO1 SB2 SB2 107.813 5_555 . -4_565 N SB2 SB2 SB2 90.0 4_555 . -4_565 N loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag CO1 SB2 2.532300(20) . 1_555 N CO1 SB2 2.532300(20) . 2_555 N CO1 SB2 2.532300(10) . 3_555 N CO1 SB2 2.532300(20) . 107_555 N CO1 SB2 2.532300(10) . 108_555 N CO1 SB2 2.532300(20) . 112_555 N SB2 CO1 2.532300(20) . 1_555 N SB2 CO1 2.532300(20) . 5_555 N SB2 SB2 2.864890(20) . 4_555 N SB2 SB2 2.977150(20) . -4_565 N SB2 SB2 3.433950(20) . 106_455 N SB2 SB2 3.433950(20) . 107_555 N SB2 SB2 3.433950(20) . 108_555 N SB2 SB2 3.433950(20) . -105_455 N SB2 IN3 3.358680(20) . 1_555 N IN3 SB2 3.358680(20) . 1_555 N IN3 SB2 3.358680(20) . 2_555 N IN3 SB2 3.358680(20) . 3_555 N IN3 SB2 3.358680(20) . 4_555 N IN3 SB2 3.358680(20) . 5_555 N IN3 SB2 3.358680(20) . 6_555 N IN3 SB2 3.358680(20) . 7_555 N IN3 SB2 3.358680(20) . 8_555 N IN3 SB2 3.358680(20) . 12_555 N IN3 SB2 3.358680(20) . -4_555 N IN3 SB2 3.358680(20) . -5_555 N IN3 SB2 3.358680(20) . -6_555 N loop_ _pd_meas_counts_total ? loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 2 0 0 o 23285.242 17633.795 180.00 4.52647 5.80 2 1 1 o 12286.449 10328.140 180.00 3.69585 8.16 2 2 0 o 5215.406 1768.073 180.00 3.20070 1.30 3 0 1 o 501586.3 494269.7 0.00 2.86279 100.00 3 1 0 o 94613.03 93232.95 180.00 2.86279 18.86 2 2 2 o 14770.526 1157.529 0.00 2.61336 1.64 3 1 2 o 167056.19 162615.88 0.00 2.41950 47.61 3 2 1 o 1381.984 1345.251 180.00 2.41950 0.39 4 0 0 o 32894.141 11224.614 0.00 2.26323 2.05 3 3 0 o 104149.08 80648.96 180.00 2.13380 11.55 4 1 1 o 4411.665 3416.094 180.00 2.13380 0.98 4 0 2 o 127923.13 108880.74 180.00 2.02430 12.77 4 2 0 o 203774.61 173441.08 180.00 2.02430 20.34 3 3 2 o 79348.14 66382.64 180.00 1.93009 14.41 4 2 2 o 153454.47 135870.44 0.00 1.84792 25.55 4 3 1 o 192985.14 171109.05 0.00 1.77543 29.66 4 1 3 o 16058.974 14238.582 180.00 1.77543 2.47 5 1 0 o 18552.830 16449.746 180.00 1.77543 1.43 5 0 1 o 22.897 20.302 0.00 1.77543 0.00 5 1 2 o 6564.182 963.287 180.00 1.65283 0.87 5 2 1 o 15257.943 2239.087 180.00 1.65283 2.03 4 4 0 o 56731.97 6822.682 180.00 1.60035 3.55 4 3 3 o 91932.23 80479.97 180.00 1.55257 10.82 5 0 3 o 101344.76 88719.99 180.00 1.55257 5.96 5 3 0 o 234950.55 205682.13 0.00 1.55257 13.83 6 0 0 o 532694.4 412592.2 0.00 1.50882 14.81 4 4 2 o 17077.787 13227.400 0.00 1.50882 1.90 5 3 2 o 317.039 219.880 180.00 1.46858 0.03 6 1 1 o 3248.088 2252.716 180.00 1.46858 0.34 5 2 3 o 82493.91 57213.04 0.00 1.46858 8.69 6 0 2 o 73038.49 28527.207 0.00 1.43140 3.66 6 2 0 o 58827.89 22976.863 0.00 1.43140 2.94 5 1 4 o 0.111 0.002 180.00 1.39690 0.00 5 4 1 o 40613.31 620.060 180.00 1.39690 3.87 6 2 2 o 111570.61 74954.82 180.00 1.36478 10.16 6 3 1 o 53733.36 45873.59 180.00 1.33478 4.68 6 1 3 o 279020.91 238207.45 0.00 1.33478 24.31 4 4 4 o 252837.53 148805.67 0.00 1.30668 7.04 5 3 4 o 8967.688 6502.249 180.00 1.28028 0.72 5 4 3 o 94958.45 68852.06 0.00 1.28028 7.62 5 5 0 o 5140.227 3727.051 180.00 1.28028 0.21 7 1 0 o 21.349 15.480 180.00 1.28028 0.00 7 0 1 o 12283.405 8906.396 180.00 1.28028 0.49 6 0 4 o 49893.04 22585.986 180.00 1.25542 1.92 6 4 0 o 61466.99 27825.377 180.00 1.25542 2.37 7 1 2 o 15916.398 10420.427 180.00 1.23195 1.18 7 2 1 o 12041.986 7883.851 180.00 1.23195 0.89 6 3 3 o 77333.16 50629.80 180.00 1.23195 5.75 5 5 2 o 45.474 29.771 180.00 1.23195 0.00