*data for ICSD #414008
Coll Code 414008
Rec  Date 2005/10/01
Chem Name Nickel Diaqua Hexaoxodivanadate
Structured  Ni (H2 O)2 V2 O6
Sum       H4 Ni1 O8 V2
ANX       AB2X8
D(calc)    2.81
Title    Synthesis, structure and magnetic properties of the mixed metal oxide
         solids [ M(H2O)2 V2O6] (M=Co, Ni)
Author(s) Khan, M.I.;Deb, S.;Golub, V.O.;O'Connor, C.J.;Doedens, R.J.
Reference Journal of Molecular Structure
         (2004), 707, 217-222
Unit Cell 5.5355(2) 10.6333(4) 11.7615(4) 90.00 90.00 90.00
Vol       692.28
Z          4
Space Group P n m a
SG Number 62
Cryst Sys orthorhombic
Pearson    oP60
Wyckoff    d4 c3
R Value    .016
Red Cell P  5.535 10.633 11.761 90 90 90 692.289
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments IR, TGA
         Magnetic structure available in fulltext
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-073-5555
         Structure type : CoV2O6(H2O)2
         X-ray diffraction from single crystal
Atom  # OX SITE    x          y          z          SOF    H       ITF(U)
Ni 1  +2 4 c 0.02040(6)  0.7500    0.04089(3)    1       0    0.00667(10)
V 1  +5 8 d 0.19610(5)  0.46810(3)  0.17387(2)    1       0    0.00608(9)
O 1  -2 8 d 0.1662(2) 0.61969(12) 0.14617(11) 1       0    0.0122(3)
O 2  -2 8 d 0.1143(2) 0.38534(13) 0.06339(11) 1       0    0.0133(3)
O 3  -2 8 d 0.0056(2) 0.42784(12) 0.29322(11) 1       0    0.0110(3)
O 4  -2 4 c -0.2947(3)  0.7500    0.12860(17) 1       0    0.0180(4)
H 1  +1 4 c -0.3205    0.7500    0.1961       1       0          0.022
H 2  +1 4 c -0.4218    0.7500    0.0921       1       0          0.022
O 5  -2 4 c 0.3412(3) 0.7500    -0.04801(15) 1       0    0.0113(3)
H 3  +1 8 d 0.3676    0.6877    -0.0902       1       0          0.014
Lbl  Type    11       22       33       12       13       23
Ni1  Ni2+  0.00812(16) 0.00566(16) 0.00624(15) 0.000    -0.00086(11)0.000
V1 V5+ 0.00673(15) 0.00529(15) 0.00623(15) 0.00019(10) -0.00067(10)-0.00008(9)
O1 O2- 0.0153(6) 0.0085(6) 0.0129(6) 0.0007(5) -0.0025(5)  0.0019(5)
O2 O2- 0.0139(6) 0.0128(6) 0.0131(6) -0.0012(5)  -0.0029(5)  -0.0041(5)
O3 O2- 0.0084(6) 0.0136(6) 0.0111(6) 0.0019(5) 0.0014(4) 0.0032(5)
O4 O2- 0.0110(9) 0.0337(12)  0.0092(8) 0.000    0.0008(7) 0.000
O5 O2- 0.0122(8) 0.0105(8) 0.0114(8) 0.000    0.0034(7) 0.000
*end for ICSD #414008

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