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[求助]
求助——Li3V2(PO4)3 Li2V2(PO4)3 Li1V2(PO4)3 V2(PO4)3 的CIF文件 已有1人参与
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求助——Li3V2(PO4)3 Li2V2(PO4)3 Li1V2(PO4)3 V2(PO4)3 的CIF文件! 希望是近几年的，谢谢大家！ |
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【答案】应助回帖
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*data for ICSD #96964 Coll Code 96964 Rec Date 2004/10/01 Mod Date 2008/08/01 Chem Name Lithium Divanadium(IV) Tris(phosphate(V)) - D Structured Li V2 (P O4)3 Sum Li1 O12 P3 V2 ANX AB2C3X12 D(calc) 3.17 Title Electrochemical property: structure relationships in monoclinic Li3-y V2 (P O4)3 Author(s) Yin, S.-C.;Grondey, H.;Strobel, P.;Anne, M.;Nazar, L.F. Reference Journal of the American Chemical Society (2003), 125, 10402-10411 Unit Cell 8.3006(2) 8.5176(1) 11.6526(2) 90 89.605(2) 90 Vol 823.83 Z 4 Space Group P 1 21/n 1 SG Number 14 Cryst Sys monoclinic Pearson mP72 Wyckoff e18 R Value .0386 Red Cell P 8.300 8.517 11.652 89.999 90.394 90 823.833 Trans Red -1.000 0.000 0.000 / 0.000 -1.000 0.000 / 0.000 0.000 1.000 Comments AE: Li: O4+1; V1,2: O6; P1-3: O4; O1,4,6,8,12: Li V P; O2,3,5,7,9-11: V P Neutron diffraction (powder) The structure has been assigned a PDF number (calculated powder diffraction data): 01-072-7076 Rietveld profile refinement applied Temperature in Kelvin: 300 Structure type : LiV2(PO4)3 Atom # OX SITE x y z SOF H ITF(U) V 1 +4 4 e 0.252923 0.462856 0.122649 1. 0 0.0060 V 2 +4 4 e 0.754067 0.466659 0.383757 1. 0 0.0060 P 1 +5 4 e 0.1036(6) 0.1170(5) 0.1467(4) 1. 0 0.0071(6) P 2 +5 4 e 0.6069(6) 0.1125(6) 0.3575(4) 1. 0 0.0071(6) P 3 +5 4 e 0.0326(6) 0.2481(6) 0.5085(4) 1. 0 0.0071(6) O 1 -2 4 e 0.9247(5) 0.0758(5) 0.1713(4) 1. 0 0.01030(26) O 2 -2 4 e 0.2076(5) 0.0210(5) 0.2310(4) 1. 0 0.01030(26) O 3 -2 4 e 0.1472(6) 0.0781(5) 0.0257(4) 1. 0 0.01030(26) O 4 -2 4 e 0.1125(5) 0.2955(5) 0.1677(4) 1. 0 0.01030(26) O 5 -2 4 e 0.4254(6) 0.1173(5) 0.3794(4) 1. 0 0.01030(26) O 6 -2 4 e 0.6474(5) 0.9919(5) 0.2654(4) 1. 0 0.01030(26) O 7 -2 4 e 0.7002(5) 0.0638(5) 0.4655(4) 1. 0 0.01030(26) O 8 -2 4 e 0.6729(5) 0.2718(5) 0.3156(4) 1. 0 0.01030(26) O 9 -2 4 e 0.9198(5) 0.1858(5) 0.6021(4) 1. 0 0.01030(26) O 10 -2 4 e 0.9394(5) 0.3685(5) 0.4330(4) 1. 0 0.01030(26) O 11 -2 4 e 0.0932(5) 0.1266(5) 0.4241(4) 1. 0 0.01030(26) O 12 -2 4 e 0.1741(5) 0.3302(5) 0.5675(4) 1. 0 0.01030(26) Li 1 +1 4 e 0.8173(19) 0.2867(19) 0.1775(13) 1. 0 0.0215(34) *end for ICSD #96964 |
2楼2014-05-16 22:27:04
【答案】应助回帖
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*data for ICSD #96963 Coll Code 96963 Rec Date 2004/10/01 Chem Name Dilithium Vanadium(III) Vanadium(IV) Tris(phosphate(V)) - D Structured Li2 V2 (P O4)3 Sum Li2 O12 P3 V2 ANX A2B2C3X12 D(calc) 3.07 Title Electrochemical property: structure relationships in monoclinic Li3-y V2 (P O4)3 Author(s) Yin, S.-C.;Grondey, H.;Strobel, P.;Anne, M.;Nazar, L.F. Reference Journal of the American Chemical Society (2003), 125, 10402-10411 Unit Cell 8.4567(2) 8.6208(2) 11.8958(3) 90 90.236(2) 90 Vol 867.24 Z 4 Space Group P 1 21/n 1 SG Number 14 Cryst Sys monoclinic Pearson mP76 Wyckoff e19 R Value .0483 Red Cell P 8.456 8.620 11.895 90 90.236 90 867.238 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Neutron diffraction (powder) The structure has been assigned a PDF number (calculated powder diffraction data): 01-072-7075 Rietveld profile refinement applied Temperature in Kelvin: 300 Atom # OX SITE x y z SOF H ITF(U) V 1 +3.5 4 e 0.253345 0.452058 0.116535 1. 0 0.0060 V 2 +3.5 4 e 0.751568 0.471235 0.385596 1. 0 0.0060 P 1 +5 4 e 0.1028(11) 0.1060(10) 0.1485(8) 1. 0 0.0079(8) P 2 +5 4 e 0.6007(10) 0.1056(10) 0.3557(7) 1. 0 0.0079(8) P 3 +5 4 e 0.0388(8) 0.2497(13) 0.4975(8) 1. 0 0.0079(8) O 1 -2 4 e 0.9272(8) 0.1150(9) 0.1482(7) 1. 0 0.0105(4) O 2 -2 4 e 0.1617(9) 0.9858(10) 0.2372(7) 1. 0 0.0105(4) O 3 -2 4 e 0.1694(9) 0.0492(9) 0.0360(7) 1. 0 0.0105(4) O 4 -2 4 e 0.1743(9) 0.2674(11) 0.1802(7) 1. 0 0.0105(4) O 5 -2 4 e 0.4224(9) 0.0908(8) 0.3403(7) 1. 0 0.0105(4) O 6 -2 4 e 0.6841(9) 0.9905(10) 0.2791(6) 1. 0 0.0105(4) O 7 -2 4 e 0.6445(9) 0.0739(9) 0.4784(6) 1. 0 0.0105(4) O 8 -2 4 e 0.6477(9) 0.2748(10) 0.3248(7) 1. 0 0.0105(4) O 9 -2 4 e 0.9347(9) 0.1240(9) 0.5613(6) 1. 0 0.0105(4) O 10 -2 4 e 0.9410(9) 0.3482(9) 0.4188(6) 1. 0 0.0105(4) O 11 -2 4 e 0.1631(8) 0.1624(10) 0.4263(6) 1. 0 0.0105(4) O 12 -2 4 e 0.1255(9) 0.3387(10) 0.5898(6) 1. 0 0.0105(4) Li 1 +1 4 e 0.2101(30) 0.7923(32) 0.1792(20) 1. 0 0.0136(31) Li 2 +1 4 e 0.7852(31) 0.2794(32) 0.1796(21) 1. 0 0.0136(31) *end for ICSD #96963 |
3楼2014-05-16 22:27:44
【答案】应助回帖
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*data for ICSD #96962 Coll Code 96962 Rec Date 2004/10/01 Chem Name Trilithium Divanadium(III) Tris(phosphate(V)) - Alpha Structured Li3 V2 (P O4)3 Sum Li3 O12 P3 V2 ANX A2B3C3X12 D(calc) 3.04 Title Electrochemical property: structure relationships in monoclinic Li3-y V2 (P O4)3 Author(s) Yin, S.-C.;Grondey, H.;Strobel, P.;Anne, M.;Nazar, L.F. Reference Journal of the American Chemical Society (2003), 125, 10402-10411 Unit Cell 8.6056(9) 8.5917(9) 12.0370(12) 90 90.609(9) 90 Vol 889.93 Z 4 Space Group P 1 21/n 1 SG Number 14 Cryst Sys monoclinic Pearson mP80 Wyckoff e20 R Value .0442 Red Cell P 8.591 8.605 12.037 90.609 90 90 889.926 Trans Red 0.000 -1.000 0.000 / -1.000 0.000 0.000 / 0.000 0.000 -1.000 Comments Neutron diffraction (powder) The structure has been assigned a PDF number (calculated powder diffraction data): 01-072-7074 Rietveld profile refinement applied Temperature in Kelvin: 300 Structure type : Li3Fe2(PO4)3(P21/n) Atom # OX SITE x y z SOF H ITF(U) V 1 +3 4 e 0.25103 0.45935 0.10936 1. 0 0.0060 V 2 +3 4 e 0.75307 0.47451 0.39038 1. 0 0.0060 P 1 +5 4 e 0.1069(19) 0.0996(18) 0.1586(15) 1. 0 0.0037(19) P 2 +5 4 e 0.6078(18) 0.1149(19) 0.3552(15) 1. 0 0.0037(19) P 3 +5 4 e 0.0395(17) 0.2509(23) 0.4885(14) 1. 0 0.0037(19) O 1 -2 4 e 0.9276(17) 0.1163(18) 0.1463(13) 1. 0 0.0083(8) O 2 -2 4 e 0.1482(18) 0.9769(17) 0.2404(14) 1. 0 0.0083(8) O 3 -2 4 e 0.1727(19) 0.0516(17) 0.0346(13) 1. 0 0.0083(8) O 4 -2 4 e 0.1618(16) 0.2609(19) 0.1845(14) 1. 0 0.0083(8) O 5 -2 4 e 0.4229(18) 0.0912(19) 0.3267(13) 1. 0 0.0083(8) O 6 -2 4 e 0.6959(18) 0.0045(18) 0.2841(14) 1. 0 0.0883(8) O 7 -2 4 e 0.6416(19) 0.0876(19) 0.4772(13) 1. 0 0.0083(8) O 8 -2 4 e 0.6437(17) 0.2933(19) 0.3143(14) 1. 0 0.0083(8) O 9 -2 4 e 0.9509(17) 0.1284(21) 0.5695(12) 1. 0 0.0083(8) O 10 -2 4 e 0.9307(19) 0.3194(18) 0.4028(13) 1. 0 0.0083(8) O 11 -2 4 e 0.1725(19) 0.1630(18) 0.4314(12) 1. 0 0.0083(8) O 12 -2 4 e 0.1059(18) 0.3662(20) 0.5761(12) 1. 0 0.0083(8) Li 1 +1 4 e 0.202(6) 0.781(6) 0.182(4) 1. 0 0.009(7) Li 2 +1 4 e 0.934(3) 0.312(5) 0.226(4) 1. 0 0.009(7) Li 3 +1 4 e 0.576(6) 0.429(6) 0.207(4) 1. 0 0.009(7) *end for ICSD #96962 |
4楼2014-05-16 22:28:22
5楼2014-05-17 11:47:14
