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【求助】求LiV3O8及Li4V3O8的cif及pcr文件，谢谢！
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| 如题，求求LiV3O8及Li4V3O8的cif及pcr文件，谢谢！ |
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appolo(金币+8):谢谢！ 2010-08-31 14:45:30
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data_16689-ICSD #?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of #Commerce on behalf of the United States. All rights reserved. _database_code_ICSD 16689 _audit_creation_date 1980/01/01 _audit_update_record 2007/04/01 _chemical_name_systematic 'Lithium Trivanadium Oxide' _chemical_formula_structural 'Li V3 O8' _chemical_formula_sum 'Li1 O8 V3' _publ_section_title ; Crystal chemistry of non-stoichiometric pentavalent vanadium O crystal structure of Li(1+X) V3 O8 ; loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Acta Crystallographica (1,1948-23,1967)' 1957 10 261 267 ACCRA9 _publ_author_name 'Wadsley, A.D.' _cell_length_a 6.68(2) _cell_length_b 3.60(1) _cell_length_c 12.03(2) _cell_angle_alpha 90. _cell_angle_beta 107.83 _cell_angle_gamma 90. _cell_volume 275.4 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 1 21/m 1' _symmetry_Int_Tables_number 11 _refine_ls_R_factor_all .12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, -y+.5, z' 2 '-x, -y, -z' 3 '-x, y+.5, -z' 4 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Li1+ 1 O2- -2 V5+ 5 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 Li1 Li1+ 2 e 0.494 0.25 0.69 1. 0 V1 V5+ 2 e 0.839(2) 0.25 0.536 1. 0 V2 V5+ 2 e 0.204(2) 0.25 0.077(8) 1. 0 V3 V5+ 2 e 0.069(4) 0.25 0.802(2) 1. 0 O1 O2- 2 e 0.075 0.25 0.458 1. 0 O2 O2- 2 e 0.879 0.25 0.928 1. 0 O3 O2- 2 e 0.796 0.25 0.675 1. 0 O4 O2- 2 e 0.422 0.25 0.188 1. 0 O5 O2- 2 e 0.616 0.25 0.438 1. 0 O6 O2- 2 e 0.286 0.25 0.956 1. 0 O7 O2- 2 e 0.225 0.25 0.725 1. 0 O8 O2- 2 e 0.992 0.25 0.175 1. 0 #End of data_16689-ICSD data_67845-ICSD #?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of #Commerce on behalf of the United States. All rights reserved. _database_code_ICSD 67845 _audit_creation_date 1995/01/10 _audit_update_record 2003/04/01 _chemical_name_systematic 'Tetralithium Trivanadium(IV) Oxide' _chemical_formula_structural 'Li4 V3 O8' _chemical_formula_sum 'Li4 O8 V3' _publ_section_title ; Structural characterization of Li1+x V3 O8 insertion electrodes by single-crystal X-ray diffraction ; loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Solid State Ionics' 1993 62 297 307 SSIOD3 2 'Physical Review, Serie 3. B - Condensed Matter (18,1978-)' 1997 56 10707 10710 PRBMDO _publ_author_name ; de Picciotto, L.A.;Adendorff, K.T.;Liles, D.C.;Thackeray, M.M. ; _cell_length_a 6.955 _cell_length_b 3.911 _cell_length_c 11.915 _cell_angle_alpha 90. _cell_angle_beta 107.03 _cell_angle_gamma 90. _cell_volume 309.89 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 1 21/m 1' _symmetry_Int_Tables_number 11 _refine_ls_R_factor_all .124 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, -y+.5, z' 2 '-x, -y, -z' 3 '-x, y+.5, -z' 4 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Li1+ 1 O2- -2 V4+ 4 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_U_iso_or_equiv V1 V4+ 2 e 0.8680(11) 0.25 0.5446(4) 1. 0 0 V2 V4+ 2 e 0.18881(10) 0.25 0.053(4) 1. 0 0 V3 V4+ 2 e 0.0492(10) 0.25 0.8059(4) 1. 0 0 Li1 Li1+ 2 e 0.289(12) 0.25 0.333(6) 1. 0 0.055(17) Li2 Li1+ 2 e 0.648(8) 0.25 0.061(4) 1. 0 0.02(1) Li3 Li1+ 2 e 0.775(13) 0.25 0.310(7) 1. 0 0.062(19) O1 O2- 2 e 0.074(4) 0.25 0.451(2) 1. 0 0 O2 O2- 2 e 0.876(4) 0.25 0.933(1) 1. 0 0 O3 O2- 2 e 0.766(5) 0.25 0.685(2) 1. 0 0 O4 O2- 2 e 0.452(5) 0.25 0.179(2) 1. 0 0 O5 O2- 2 e 0.617(13) 0.25 0.443(1) 1. 0 0 O6 O2- 2 e 0.305(3) 0.25 0.946(2) 1. 0 0 O7 O2- 2 e 0.213(4) 0.25 0.701(2) 1. 0 0 O8 O2- 2 e 0.972(4) 0.25 0.177(2) 1. 0 0 Li4 Li1+ 2 e 0.426 0.25 0.59 1. 0 0 loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 V1 V4+ 0.0681(41) 0.031(3) 0.041(3) 0 0.0043(3) 0 V2 V4+ 0.053(4) 0.021(3) 0.014(3) 0 0.012(3) 0 V3 V4+ 0.042(3) 0.033(3) 0.014(3) 0 0.007(2) 0 O1 O2- 0.046(13) 0.057(16) 0.019(11) 0 0.002(9) 0 O2 O2- 0.049(13) 0.030(12) 0.000(9) 0 0.008(8) 0 O3 O2- 0.093(19) 0.037(13) 0.003(9) 0 0.008(10) 0 O4 O2- 0.122(23) 0.041(14) 0.018(11) 0 0.039(13) 0 O5 O2- 0.023(10) 0.034(12) 0.013(9) 0 0.003(7) 0 O6 O2- 0.036(11) 0.043(13) 0.017(10) 0 0.011(9) 0 O7 O2- 0.053(13) 0.031(12) 0.021(10) 0 0.027(9) 0 O8 O2- 0.059(15) 0.045(14) 0.003(9) 0 0.014(9) 0 #End of data_67845-ICSD |
2楼2010-08-31 11:26:36