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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 |
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