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wangxi448木虫 (正式写手)
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求Co3O4的cif文件（pdf no:74-1657）
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求Co3O4的cif文件（pdf no:74-1657） 发到e-mail wangxi448@126.com 谢谢！ [ Last edited by wangxi448 on 2009-8-5 at 10:18 ] |
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xi2004
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wangxi448(金币+10,VIP+0):谢谢！ 8-5 10:06
wangxi448(金币+10,VIP+0):谢谢！ 8-5 10:06
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ata_27498-ICSD #?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of #Commerce on behalf of the United States. All rights reserved. _database_code_ICSD 27498 _audit_creation_date 1980/01/01 _audit_update_record 1984/04/05 _chemical_name_systematic 'Tricobalt Tetraoxide' _chemical_formula_structural 'Co3 O4' _chemical_formula_sum 'Co3 O4' _publ_section_title 'The magnetic structure of Co3 O4' loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Journal of Physics and Chemistry of Solids' 1964 25 1 10 JPCSAW _publ_author_name 'Roth, W.L.' _cell_length_a 8.065 _cell_length_b 8.065 _cell_length_c 8.065 _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 524.58 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'F d -3 m S' _symmetry_Int_Tables_number 227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'z+.25, y+.25, -x+.25' 2 'y+.25, x+.25, -z+.25' 3 'x+.25, z+.25, -y+.25' 4 'z+.25, x+.25, -y+.25' 5 'y+.25, z+.25, -x+.25' 6 'x+.25, y+.25, -z+.25' 7 'z+.25, -y+.25, x+.25' 8 'y+.25, -x+.25, z+.25' 9 'x+.25, -z+.25, y+.25' 10 'z+.25, -x+.25, y+.25' 11 'y+.25, -z+.25, x+.25' 12 'x+.25, -y+.25, z+.25' 13 '-z+.25, y+.25, x+.25' 14 '-y+.25, x+.25, z+.25' 15 '-x+.25, z+.25, y+.25' 16 '-z+.25, x+.25, y+.25' 17 '-y+.25, z+.25, x+.25' 18 '-x+.25, y+.25, z+.25' 19 '-z+.25, -y+.25, -x+.25' 20 '-y+.25, -x+.25, -z+.25' 21 '-x+.25, -z+.25, -y+.25' 22 '-z+.25, -x+.25, -y+.25' 23 '-y+.25, -z+.25, -x+.25' 24 '-x+.25, -y+.25, -z+.25' 25 '-z, -y, x' 26 '-y, -x, z' 27 '-x, -z, y' 28 '-z, -x, y' 29 '-y, -z, x' 30 '-x, -y, z' 31 '-z, y, -x' 32 '-y, x, -z' 33 '-x, z, -y' 34 '-z, x, -y' 35 '-y, z, -x' 36 '-x, y, -z' 37 'z, -y, -x' 38 'y, -x, -z' 39 'x, -z, -y' 40 'z, -x, -y' 41 'y, -z, -x' 42 'x, -y, -z' 43 'z, y, x' 44 'y, x, z' 45 'x, z, y' 46 'z, x, y' 47 'y, z, x' 48 'x, y, z' 49 'z+.25, y+.75, -x+.75' 50 'z+.75, y+.25, -x+.75' 51 'z+.75, y+.75, -x+.25' 52 'y+.25, x+.75, -z+.75' 53 'y+.75, x+.25, -z+.75' 54 'y+.75, x+.75, -z+.25' 55 'x+.25, z+.75, -y+.75' 56 'x+.75, z+.25, -y+.75' 57 'x+.75, z+.75, -y+.25' 58 'z+.25, x+.75, -y+.75' 59 'z+.75, x+.25, -y+.75' 60 'z+.75, x+.75, -y+.25' 61 'y+.25, z+.75, -x+.75' 62 'y+.75, z+.25, -x+.75' 63 'y+.75, z+.75, -x+.25' 64 'x+.25, y+.75, -z+.75' 65 'x+.75, y+.25, -z+.75' 66 'x+.75, y+.75, -z+.25' 67 'z+.25, -y+.75, x+.75' 68 'z+.75, -y+.25, x+.75' 69 'z+.75, -y+.75, x+.25' 70 'y+.25, -x+.75, z+.75' 71 'y+.75, -x+.25, z+.75' 72 'y+.75, -x+.75, z+.25' 73 'x+.25, -z+.75, y+.75' 74 'x+.75, -z+.25, y+.75' 75 'x+.75, -z+.75, y+.25' 76 'z+.25, -x+.75, y+.75' 77 'z+.75, -x+.25, y+.75' 78 'z+.75, -x+.75, y+.25' 79 'y+.25, -z+.75, x+.75' 80 'y+.75, -z+.25, x+.75' 81 'y+.75, -z+.75, x+.25' 82 'x+.25, -y+.75, z+.75' 83 'x+.75, -y+.25, z+.75' 84 'x+.75, -y+.75, z+.25' 85 '-z+.25, y+.75, x+.75' 86 '-z+.75, y+.25, x+.75' 87 '-z+.75, y+.75, x+.25' 88 '-y+.25, x+.75, z+.75' 89 '-y+.75, x+.25, z+.75' 90 '-y+.75, x+.75, z+.25' 91 '-x+.25, z+.75, y+.75' 92 '-x+.75, z+.25, y+.75' 93 '-x+.75, z+.75, y+.25' 94 '-z+.25, x+.75, y+.75' 95 '-z+.75, x+.25, y+.75' 96 '-z+.75, x+.75, y+.25' 97 '-y+.25, z+.75, x+.75' 98 '-y+.75, z+.25, x+.75' 99 '-y+.75, z+.75, x+.25' 100 '-x+.25, y+.75, z+.75' 101 '-x+.75, y+.25, z+.75' 102 '-x+.75, y+.75, z+.25' 103 '-z+.25, -y+.75, -x+.75' 104 '-z+.75, -y+.25, -x+.75' 105 '-z+.75, -y+.75, -x+.25' 106 '-y+.25, -x+.75, -z+.75' 107 '-y+.75, -x+.25, -z+.75' 108 '-y+.75, -x+.75, -z+.25' 109 '-x+.25, -z+.75, -y+.75' 110 '-x+.75, -z+.25, -y+.75' 111 '-x+.75, -z+.75, -y+.25' 112 '-z+.25, -x+.75, -y+.75' 113 '-z+.75, -x+.25, -y+.75' 114 '-z+.75, -x+.75, -y+.25' 115 '-y+.25, -z+.75, -x+.75' 116 '-y+.75, -z+.25, -x+.75' 117 '-y+.75, -z+.75, -x+.25' 118 '-x+.25, -y+.75, -z+.75' 119 '-x+.75, -y+.25, -z+.75' 120 '-x+.75, -y+.75, -z+.25' 121 '-z, -y+.5, x+.5' 122 '-z+.5, -y, x+.5' 123 '-z+.5, -y+.5, x' 124 '-y, -x+.5, z+.5' 125 '-y+.5, -x, z+.5' 126 '-y+.5, -x+.5, z' 127 '-x, -z+.5, y+.5' 128 '-x+.5, -z, y+.5' 129 '-x+.5, -z+.5, y' 130 '-z, -x+.5, y+.5' 131 '-z+.5, -x, y+.5' 132 '-z+.5, -x+.5, y' 133 '-y, -z+.5, x+.5' 134 '-y+.5, -z, x+.5' 135 '-y+.5, -z+.5, x' 136 '-x, -y+.5, z+.5' 137 '-x+.5, -y, z+.5' 138 '-x+.5, -y+.5, z' 139 '-z, y+.5, -x+.5' 140 '-z+.5, y, -x+.5' 141 '-z+.5, y+.5, -x' 142 '-y, x+.5, -z+.5' 143 '-y+.5, x, -z+.5' 144 '-y+.5, x+.5, -z' 145 '-x, z+.5, -y+.5' 146 '-x+.5, z, -y+.5' 147 '-x+.5, z+.5, -y' 148 '-z, x+.5, -y+.5' 149 '-z+.5, x, -y+.5' 150 '-z+.5, x+.5, -y' 151 '-y, z+.5, -x+.5' 152 '-y+.5, z, -x+.5' 153 '-y+.5, z+.5, -x' 154 '-x, y+.5, -z+.5' 155 '-x+.5, y, -z+.5' 156 '-x+.5, y+.5, -z' 157 'z, -y+.5, -x+.5' 158 'z+.5, -y, -x+.5' 159 'z+.5, -y+.5, -x' 160 'y, -x+.5, -z+.5' 161 'y+.5, -x, -z+.5' 162 'y+.5, -x+.5, -z' 163 'x, -z+.5, -y+.5' 164 'x+.5, -z, -y+.5' 165 'x+.5, -z+.5, -y' 166 'z, -x+.5, -y+.5' 167 'z+.5, -x, -y+.5' 168 'z+.5, -x+.5, -y' 169 'y, -z+.5, -x+.5' 170 'y+.5, -z, -x+.5' 171 'y+.5, -z+.5, -x' 172 'x, -y+.5, -z+.5' 173 'x+.5, -y, -z+.5' 174 'x+.5, -y+.5, -z' 175 'z, y+.5, x+.5' 176 'z+.5, y, x+.5' 177 'z+.5, y+.5, x' 178 'y, x+.5, z+.5' 179 'y+.5, x, z+.5' 180 'y+.5, x+.5, z' 181 'x, z+.5, y+.5' 182 'x+.5, z, y+.5' 183 'x+.5, z+.5, y' 184 'z, x+.5, y+.5' 185 'z+.5, x, y+.5' 186 'z+.5, x+.5, y' 187 'y, z+.5, x+.5' 188 'y+.5, z, x+.5' 189 'y+.5, z+.5, x' 190 'x, y+.5, z+.5' 191 'x+.5, y, z+.5' 192 'x+.5, y+.5, z' loop_ _atom_type_symbol _atom_type_oxidation_number Co2+ 2 Co3+ 3 O2- -2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_B_iso_or_equiv Co1 Co2+ 8 a 0 0 0 1. 0 0.413 Co2 Co3+ 16 d 0.625 0.625 0.625 1. 0 0.413 O1 O2- 32 e 0.3881(4) 0.3881(4) 0.3881(4) 1. 0 0.413 #End of data_27498-ICSD |
2楼2009-08-04 22:21:04
xi2004
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wangxi448(金币+10,VIP+0):非常好！谢谢！ 8-5 10:20
wangxi448(金币+10,VIP+0):非常好！谢谢！ 8-5 10:20
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2楼是CIF格式. 下面是原始记录 *data for ICSD #27498 Coll Code 27498 Rec Date 1980/01/01 Mod Date 1984/04/05 Chem Name Tricobalt Tetraoxide Structured Co3 O4 Sum Co3 O4 ANX AB2X4 D(calc) 6.1 Title The magnetic structure of Co3 O4 Author(s) Roth, W.L. Reference Journal of Physics and Chemistry of Solids (1964), 25, 1-10 Unit Cell 8.065 8.065 8.065 90. 90. 90. Vol 524.58 Z 8 Space Group F d -3 m S SG Number 227 Cryst Sys cubic Pearson cF56 Wyckoff e d a Red Cell F 5.702 5.702 5.702 60 60 60 131.145 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments The structure has been assigned a PDF number (calculated powder diffraction data): 01-074-1657 Structure type : Al2MgO4 X-ray diffraction from single crystal No R value given in the paper. Atom # OX SITE x y z SOF H ITF(B) Co 1 +2 8 a 0 0 0 1. 0 0.413 Co 2 +3 16 d 0.625 0.625 0.625 1. 0 0.413 O 1 -2 32 e 0.3881(4) 0.3881(4) 0.3881(4) 1. 0 0.413 *end for ICSD #27498 |
3楼2009-08-04 22:21:49