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DearLuo木蟲 (正式寫手)
To be the one.
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[求助]
求LiNiVO4 和LiCoVO4 的CIF 文件,謝謝朋友們 已有1人參與
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| RT。非常感謝! |

銀蟲 (小有名氣)
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不好意思,不會上傳附件。只好把cif文件內(nèi)容復制到這里了。 LiNiVO4 #(C) 2014 by Fachinformationszentrum Karlsruhe. All rights reserved. data_162751-ICSD _database_code_ICSD 162751 _audit_creation_date 2009-08-01 _chemical_name_systematic 'Lithium nickel vanadate' _chemical_formula_structural 'Li Ni (V O4)' _chemical_formula_sum 'Li1 Ni1 O4 V1' _chemical_name_structure_type Al2MgO4 _exptl_crystal_density_diffrn 4.32 _publ_section_title ; X-ray diffraction and Raman scattering studies of Li(+)/e(-)-extracted inverse spinel Li Ni V O4 ; loop_ _citation_id _citation_journal_full _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Journal of Alloys and Compounds' 2009 471 L26 L28 JALCEU loop_ _publ_author_name 'Li, X.' 'Wei, Y.J.' 'Ehrenberg, H.' 'Liu, D.L.' 'Zhan, S.Y.' 'Wang, C.Z.' 'Chen, G.' _cell_length_a 8.2178(4) _cell_length_b 8.2178(4) _cell_length_c 8.2178(4) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 554.97 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'F d -3 m Z' _symmetry_Int_Tables_number 227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '-z, y+3/4, x+3/4' 2 'z+3/4, -y, x+3/4' 3 'z+3/4, y+3/4, -x' 4 '-z, -y, -x' 5 'y+3/4, x+3/4, -z' 6 '-y, x+3/4, z+3/4' 7 'y+3/4, -x, z+3/4' 8 '-y, -x, -z' 9 'x+3/4, -z, y+3/4' 10 'x+3/4, z+3/4, -y' 11 '-x, z+3/4, y+3/4' 12 '-x, -z, -y' 13 '-z, x+3/4, y+3/4' 14 'z+3/4, x+3/4, -y' 15 'z+3/4, -x, y+3/4' 16 '-z, -x, -y' 17 'y+3/4, -z, x+3/4' 18 '-y, z+3/4, x+3/4' 19 'y+3/4, z+3/4, -x' 20 '-y, -z, -x' 21 'x+3/4, y+3/4, -z' 22 'x+3/4, -y, z+3/4' 23 '-x, y+3/4, z+3/4' 24 '-x, -y, -z' 25 'z, -y+1/4, -x+1/4' 26 '-z+1/4, y, -x+1/4' 27 '-z+1/4, -y+1/4, x' 28 'z, y, x' 29 '-y+1/4, -x+1/4, z' 30 'y, -x+1/4, -z+1/4' 31 '-y+1/4, x, -z+1/4' 32 'y, x, z' 33 '-x+1/4, z, -y+1/4' 34 '-x+1/4, -z+1/4, y' 35 'x, -z+1/4, -y+1/4' 36 'x, z, y' 37 'z, -x+1/4, -y+1/4' 38 '-z+1/4, -x+1/4, y' 39 '-z+1/4, x, -y+1/4' 40 'z, x, y' 41 '-y+1/4, z, -x+1/4' 42 'y, -z+1/4, -x+1/4' 43 '-y+1/4, -z+1/4, x' 44 'y, z, x' 45 '-x+1/4, -y+1/4, z' 46 '-x+1/4, y, -z+1/4' 47 'x, -y+1/4, -z+1/4' 48 'x, y, z' 49 '-z, y+1/4, x+1/4' 50 'z+3/4, -y+1/2, x+1/4' 51 'z+3/4, y+1/4, -x+1/2' 52 '-z, -y+1/2, -x+1/2' 53 'y+3/4, x+1/4, -z+1/2' 54 '-y, x+1/4, z+1/4' 55 'y+3/4, -x+1/2, z+1/4' 56 '-y, -x+1/2, -z+1/2' 57 'x+3/4, -z+1/2, y+1/4' 58 'x+3/4, z+1/4, -y+1/2' 59 '-x, z+1/4, y+1/4' 60 '-x, -z+1/2, -y+1/2' 61 '-z, x+1/4, y+1/4' 62 'z+3/4, x+1/4, -y+1/2' 63 'z+3/4, -x+1/2, y+1/4' 64 '-z, -x+1/2, -y+1/2' 65 'y+3/4, -z+1/2, x+1/4' 66 '-y, z+1/4, x+1/4' 67 'y+3/4, z+1/4, -x+1/2' 68 '-y, -z+1/2, -x+1/2' 69 'x+3/4, y+1/4, -z+1/2' 70 'x+3/4, -y+1/2, z+1/4' 71 '-x, y+1/4, z+1/4' 72 '-x, -y+1/2, -z+1/2' 73 'z, -y+3/4, -x+3/4' 74 '-z+1/4, y+1/2, -x+3/4' 75 '-z+1/4, -y+3/4, x+1/2' 76 'z, y+1/2, x+1/2' 77 '-y+1/4, -x+3/4, z+1/2' 78 'y, -x+3/4, -z+3/4' 79 '-y+1/4, x+1/2, -z+3/4' 80 'y, x+1/2, z+1/2' 81 '-x+1/4, z+1/2, -y+3/4' 82 '-x+1/4, -z+3/4, y+1/2' 83 'x, -z+3/4, -y+3/4' 84 'x, z+1/2, y+1/2' 85 'z, -x+3/4, -y+3/4' 86 '-z+1/4, -x+3/4, y+1/2' 87 '-z+1/4, x+1/2, -y+3/4' 88 'z, x+1/2, y+1/2' 89 '-y+1/4, z+1/2, -x+3/4' 90 'y, -z+3/4, -x+3/4' 91 '-y+1/4, -z+3/4, x+1/2' 92 'y, z+1/2, x+1/2' 93 '-x+1/4, -y+3/4, z+1/2' 94 '-x+1/4, y+1/2, -z+3/4' 95 'x, -y+3/4, -z+3/4' 96 'x, y+1/2, z+1/2' 97 '-z+1/2, y+3/4, x+1/4' 98 'z+1/4, -y, x+1/4' 99 'z+1/4, y+3/4, -x+1/2' 100 '-z+1/2, -y, -x+1/2' 101 'y+1/4, x+3/4, -z+1/2' 102 '-y+1/2, x+3/4, z+1/4' 103 'y+1/4, -x, z+1/4' 104 '-y+1/2, -x, -z+1/2' 105 'x+1/4, -z, y+1/4' 106 'x+1/4, z+3/4, -y+1/2' 107 '-x+1/2, z+3/4, y+1/4' 108 '-x+1/2, -z, -y+1/2' 109 '-z+1/2, x+3/4, y+1/4' 110 'z+1/4, x+3/4, -y+1/2' 111 'z+1/4, -x, y+1/4' 112 '-z+1/2, -x, -y+1/2' 113 'y+1/4, -z, x+1/4' 114 '-y+1/2, z+3/4, x+1/4' 115 'y+1/4, z+3/4, -x+1/2' 116 '-y+1/2, -z, -x+1/2' 117 'x+1/4, y+3/4, -z+1/2' 118 'x+1/4, -y, z+1/4' 119 '-x+1/2, y+3/4, z+1/4' 120 '-x+1/2, -y, -z+1/2' 121 'z+1/2, -y+1/4, -x+3/4' 122 '-z+3/4, y, -x+3/4' 123 '-z+3/4, -y+1/4, x+1/2' 124 'z+1/2, y, x+1/2' 125 '-y+3/4, -x+1/4, z+1/2' 126 'y+1/2, -x+1/4, -z+3/4' 127 '-y+3/4, x, -z+3/4' 128 'y+1/2, x, z+1/2' 129 '-x+3/4, z, -y+3/4' 130 '-x+3/4, -z+1/4, y+1/2' 131 'x+1/2, -z+1/4, -y+3/4' 132 'x+1/2, z, y+1/2' 133 'z+1/2, -x+1/4, -y+3/4' 134 '-z+3/4, -x+1/4, y+1/2' 135 '-z+3/4, x, -y+3/4' 136 'z+1/2, x, y+1/2' 137 '-y+3/4, z, -x+3/4' 138 'y+1/2, -z+1/4, -x+3/4' 139 '-y+3/4, -z+1/4, x+1/2' 140 'y+1/2, z, x+1/2' 141 '-x+3/4, -y+1/4, z+1/2' 142 '-x+3/4, y, -z+3/4' 143 'x+1/2, -y+1/4, -z+3/4' 144 'x+1/2, y, z+1/2' 145 '-z+1/2, y+1/4, x+3/4' 146 'z+1/4, -y+1/2, x+3/4' 147 'z+1/4, y+1/4, -x' 148 '-z+1/2, -y+1/2, -x' 149 'y+1/4, x+1/4, -z' 150 '-y+1/2, x+1/4, z+3/4' 151 'y+1/4, -x+1/2, z+3/4' 152 '-y+1/2, -x+1/2, -z' 153 'x+1/4, -z+1/2, y+3/4' 154 'x+1/4, z+1/4, -y' 155 '-x+1/2, z+1/4, y+3/4' 156 '-x+1/2, -z+1/2, -y' 157 '-z+1/2, x+1/4, y+3/4' 158 'z+1/4, x+1/4, -y' 159 'z+1/4, -x+1/2, y+3/4' 160 '-z+1/2, -x+1/2, -y' 161 'y+1/4, -z+1/2, x+3/4' 162 '-y+1/2, z+1/4, x+3/4' 163 'y+1/4, z+1/4, -x' 164 '-y+1/2, -z+1/2, -x' 165 'x+1/4, y+1/4, -z' 166 'x+1/4, -y+1/2, z+3/4' 167 '-x+1/2, y+1/4, z+3/4' 168 '-x+1/2, -y+1/2, -z' 169 'z+1/2, -y+3/4, -x+1/4' 170 '-z+3/4, y+1/2, -x+1/4' 171 '-z+3/4, -y+3/4, x' 172 'z+1/2, y+1/2, x' 173 '-y+3/4, -x+3/4, z' 174 'y+1/2, -x+3/4, -z+1/4' 175 '-y+3/4, x+1/2, -z+1/4' 176 'y+1/2, x+1/2, z' 177 '-x+3/4, z+1/2, -y+1/4' 178 '-x+3/4, -z+3/4, y' 179 'x+1/2, -z+3/4, -y+1/4' 180 'x+1/2, z+1/2, y' 181 'z+1/2, -x+3/4, -y+1/4' 182 '-z+3/4, -x+3/4, y' 183 '-z+3/4, x+1/2, -y+1/4' 184 'z+1/2, x+1/2, y' 185 '-y+3/4, z+1/2, -x+1/4' 186 'y+1/2, -z+3/4, -x+1/4' 187 '-y+3/4, -z+3/4, x' 188 'y+1/2, z+1/2, x' 189 '-x+3/4, -y+3/4, z' 190 '-x+3/4, y+1/2, -z+1/4' 191 'x+1/2, -y+3/4, -z+1/4' 192 'x+1/2, y+1/2, z' loop_ _atom_type_symbol _atom_type_oxidation_number V5+ 5 Li1+ 1 Ni2+ 2 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_B_iso_or_equiv _atom_site_occupancy _atom_site_attached_hydrogens V1 V5+ 8 a 0.125 0.125 0.125 . 1. 0 Li1 Li1+ 16 d 0.5 0.5 0.5 . 0.5 0 Ni1 Ni2+ 16 d 0.5 0.5 0.5 . 0.5 0 O1 O2- 32 e 0.2452(3) 0.2452(3) 0.2452(3) . 1. 0 #End of TTdata_162751-ICSD LiCoVO4 (C) 2014 by Fachinformationszentrum Karlsruhe. All rights reserved. data_78561-ICSD _database_code_ICSD 78561 _audit_creation_date 1996-10-14 _chemical_name_systematic 'Lithium cobalt vanadium oxide' _chemical_formula_structural 'Li Co V O4' _chemical_formula_sum 'Co1 Li1 O4 V1' _chemical_name_structure_type Al2MgO4 _exptl_crystal_density_diffrn 4.18 _publ_section_title 'Structure and magnetic properties of Li M V O4 (M=Co, Ni, Cu) spinels' loop_ _citation_id _citation_journal_full _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Journal of Materials Science' 1994 29 3458 3460 JMTSAS loop_ _publ_author_name 'Gonzalez, C.' 'Gaitan, M.' 'Lopez, M.L.' 'Veiga, M.L.' 'Saez-Puche, R.' 'Pico, C.' _cell_length_a 8.315(1) _cell_length_b 8.315(1) _cell_length_c 8.315(1) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 574.89 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'F d -3 m Z' _symmetry_Int_Tables_number 227 _refine_ls_R_factor_all 0.0352 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '-z, y+3/4, x+3/4' 2 'z+3/4, -y, x+3/4' 3 'z+3/4, y+3/4, -x' 4 '-z, -y, -x' 5 'y+3/4, x+3/4, -z' 6 '-y, x+3/4, z+3/4' 7 'y+3/4, -x, z+3/4' 8 '-y, -x, -z' 9 'x+3/4, -z, y+3/4' 10 'x+3/4, z+3/4, -y' 11 '-x, z+3/4, y+3/4' 12 '-x, -z, -y' 13 '-z, x+3/4, y+3/4' 14 'z+3/4, x+3/4, -y' 15 'z+3/4, -x, y+3/4' 16 '-z, -x, -y' 17 'y+3/4, -z, x+3/4' 18 '-y, z+3/4, x+3/4' 19 'y+3/4, z+3/4, -x' 20 '-y, -z, -x' 21 'x+3/4, y+3/4, -z' 22 'x+3/4, -y, z+3/4' 23 '-x, y+3/4, z+3/4' 24 '-x, -y, -z' 25 'z, -y+1/4, -x+1/4' 26 '-z+1/4, y, -x+1/4' 27 '-z+1/4, -y+1/4, x' 28 'z, y, x' 29 '-y+1/4, -x+1/4, z' 30 'y, -x+1/4, -z+1/4' 31 '-y+1/4, x, -z+1/4' 32 'y, x, z' 33 '-x+1/4, z, -y+1/4' 34 '-x+1/4, -z+1/4, y' 35 'x, -z+1/4, -y+1/4' 36 'x, z, y' 37 'z, -x+1/4, -y+1/4' 38 '-z+1/4, -x+1/4, y' 39 '-z+1/4, x, -y+1/4' 40 'z, x, y' 41 '-y+1/4, z, -x+1/4' 42 'y, -z+1/4, -x+1/4' 43 '-y+1/4, -z+1/4, x' 44 'y, z, x' 45 '-x+1/4, -y+1/4, z' 46 '-x+1/4, y, -z+1/4' 47 'x, -y+1/4, -z+1/4' 48 'x, y, z' 49 '-z, y+1/4, x+1/4' 50 'z+3/4, -y+1/2, x+1/4' 51 'z+3/4, y+1/4, -x+1/2' 52 '-z, -y+1/2, -x+1/2' 53 'y+3/4, x+1/4, -z+1/2' 54 '-y, x+1/4, z+1/4' 55 'y+3/4, -x+1/2, z+1/4' 56 '-y, -x+1/2, -z+1/2' 57 'x+3/4, -z+1/2, y+1/4' 58 'x+3/4, z+1/4, -y+1/2' 59 '-x, z+1/4, y+1/4' 60 '-x, -z+1/2, -y+1/2' 61 '-z, x+1/4, y+1/4' 62 'z+3/4, x+1/4, -y+1/2' 63 'z+3/4, -x+1/2, y+1/4' 64 '-z, -x+1/2, -y+1/2' 65 'y+3/4, -z+1/2, x+1/4' 66 '-y, z+1/4, x+1/4' 67 'y+3/4, z+1/4, -x+1/2' 68 '-y, -z+1/2, -x+1/2' 69 'x+3/4, y+1/4, -z+1/2' 70 'x+3/4, -y+1/2, z+1/4' 71 '-x, y+1/4, z+1/4' 72 '-x, -y+1/2, -z+1/2' 73 'z, -y+3/4, -x+3/4' 74 '-z+1/4, y+1/2, -x+3/4' 75 '-z+1/4, -y+3/4, x+1/2' 76 'z, y+1/2, x+1/2' 77 '-y+1/4, -x+3/4, z+1/2' 78 'y, -x+3/4, -z+3/4' 79 '-y+1/4, x+1/2, -z+3/4' 80 'y, x+1/2, z+1/2' 81 '-x+1/4, z+1/2, -y+3/4' 82 '-x+1/4, -z+3/4, y+1/2' 83 'x, -z+3/4, -y+3/4' 84 'x, z+1/2, y+1/2' 85 'z, -x+3/4, -y+3/4' 86 '-z+1/4, -x+3/4, y+1/2' 87 '-z+1/4, x+1/2, -y+3/4' 88 'z, x+1/2, y+1/2' 89 '-y+1/4, z+1/2, -x+3/4' 90 'y, -z+3/4, -x+3/4' 91 '-y+1/4, -z+3/4, x+1/2' 92 'y, z+1/2, x+1/2' 93 '-x+1/4, -y+3/4, z+1/2' 94 '-x+1/4, y+1/2, -z+3/4' 95 'x, -y+3/4, -z+3/4' 96 'x, y+1/2, z+1/2' 97 '-z+1/2, y+3/4, x+1/4' 98 'z+1/4, -y, x+1/4' 99 'z+1/4, y+3/4, -x+1/2' 100 '-z+1/2, -y, -x+1/2' 101 'y+1/4, x+3/4, -z+1/2' 102 '-y+1/2, x+3/4, z+1/4' 103 'y+1/4, -x, z+1/4' 104 '-y+1/2, -x, -z+1/2' 105 'x+1/4, -z, y+1/4' 106 'x+1/4, z+3/4, -y+1/2' 107 '-x+1/2, z+3/4, y+1/4' 108 '-x+1/2, -z, -y+1/2' 109 '-z+1/2, x+3/4, y+1/4' 110 'z+1/4, x+3/4, -y+1/2' 111 'z+1/4, -x, y+1/4' 112 '-z+1/2, -x, -y+1/2' 113 'y+1/4, -z, x+1/4' 114 '-y+1/2, z+3/4, x+1/4' 115 'y+1/4, z+3/4, -x+1/2' 116 '-y+1/2, -z, -x+1/2' 117 'x+1/4, y+3/4, -z+1/2' 118 'x+1/4, -y, z+1/4' 119 '-x+1/2, y+3/4, z+1/4' 120 '-x+1/2, -y, -z+1/2' 121 'z+1/2, -y+1/4, -x+3/4' 122 '-z+3/4, y, -x+3/4' 123 '-z+3/4, -y+1/4, x+1/2' 124 'z+1/2, y, x+1/2' 125 '-y+3/4, -x+1/4, z+1/2' 126 'y+1/2, -x+1/4, -z+3/4' 127 '-y+3/4, x, -z+3/4' 128 'y+1/2, x, z+1/2' 129 '-x+3/4, z, -y+3/4' 130 '-x+3/4, -z+1/4, y+1/2' 131 'x+1/2, -z+1/4, -y+3/4' 132 'x+1/2, z, y+1/2' 133 'z+1/2, -x+1/4, -y+3/4' 134 '-z+3/4, -x+1/4, y+1/2' 135 '-z+3/4, x, -y+3/4' 136 'z+1/2, x, y+1/2' 137 '-y+3/4, z, -x+3/4' 138 'y+1/2, -z+1/4, -x+3/4' 139 '-y+3/4, -z+1/4, x+1/2' 140 'y+1/2, z, x+1/2' 141 '-x+3/4, -y+1/4, z+1/2' 142 '-x+3/4, y, -z+3/4' 143 'x+1/2, -y+1/4, -z+3/4' 144 'x+1/2, y, z+1/2' 145 '-z+1/2, y+1/4, x+3/4' 146 'z+1/4, -y+1/2, x+3/4' 147 'z+1/4, y+1/4, -x' 148 '-z+1/2, -y+1/2, -x' 149 'y+1/4, x+1/4, -z' 150 '-y+1/2, x+1/4, z+3/4' 151 'y+1/4, -x+1/2, z+3/4' 152 '-y+1/2, -x+1/2, -z' 153 'x+1/4, -z+1/2, y+3/4' 154 'x+1/4, z+1/4, -y' 155 '-x+1/2, z+1/4, y+3/4' 156 '-x+1/2, -z+1/2, -y' 157 '-z+1/2, x+1/4, y+3/4' 158 'z+1/4, x+1/4, -y' 159 'z+1/4, -x+1/2, y+3/4' 160 '-z+1/2, -x+1/2, -y' 161 'y+1/4, -z+1/2, x+3/4' 162 '-y+1/2, z+1/4, x+3/4' 163 'y+1/4, z+1/4, -x' 164 '-y+1/2, -z+1/2, -x' 165 'x+1/4, y+1/4, -z' 166 'x+1/4, -y+1/2, z+3/4' 167 '-x+1/2, y+1/4, z+3/4' 168 '-x+1/2, -y+1/2, -z' 169 'z+1/2, -y+3/4, -x+1/4' 170 '-z+3/4, y+1/2, -x+1/4' 171 '-z+3/4, -y+3/4, x' 172 'z+1/2, y+1/2, x' 173 '-y+3/4, -x+3/4, z' 174 'y+1/2, -x+3/4, -z+1/4' 175 '-y+3/4, x+1/2, -z+1/4' 176 'y+1/2, x+1/2, z' 177 '-x+3/4, z+1/2, -y+1/4' 178 '-x+3/4, -z+3/4, y' 179 'x+1/2, -z+3/4, -y+1/4' 180 'x+1/2, z+1/2, y' 181 'z+1/2, -x+3/4, -y+1/4' 182 '-z+3/4, -x+3/4, y' 183 '-z+3/4, x+1/2, -y+1/4' 184 'z+1/2, x+1/2, y' 185 '-y+3/4, z+1/2, -x+1/4' 186 'y+1/2, -z+3/4, -x+1/4' 187 '-y+3/4, -z+3/4, x' 188 'y+1/2, z+1/2, x' 189 '-x+3/4, -y+3/4, z' 190 '-x+3/4, y+1/2, -z+1/4' 191 'x+1/2, -y+3/4, -z+1/4' 192 'x+1/2, y+1/2, z' loop_ _atom_type_symbol _atom_type_oxidation_number Li1+ 1 Co2+ 2 V5+ 5 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_B_iso_or_equiv _atom_site_occupancy _atom_site_attached_hydrogens Li1 Li1+ 16 d 0.5 0.5 0.5 . 0.5 0 Co1 Co2+ 16 d 0.5 0.5 0.5 . 0.5 0 V1 V5+ 8 a 0.125 0.125 0.125 . 1. 0 O1 O2- 32 e 0.245(1) 0.245(1) 0.245(1) . 1. 0 #End of TTdata_78561-ICSD |
木蟲 (正式寫手)
To be the one.

銀蟲 (小有名氣)
木蟲 (正式寫手)
To be the one.

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