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ICSD for WWW : Details

ICSD for WWW

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CC=Collection Code: [AB2X4]=ANX Form: [cF56]=Pearson: [e d a]=Wyckoff Symbol: [Al2MgO4]=Structure Type:
***Click the ANX, Pearson or Wyckoff Symbol to find structures with that symbol***.
CC=86858 Help
TitleThe structure of a new phase of ice.
AuthorsLobban, C.;Finney, J.L.;Kuhs, W.F.
ReferenceNature (1998) 391, 268-270
Link XRef SCOPUS SCIRUS Google
CompoundD2 O1 - [Ice XII] Dideuterium oxide - ice XII [X] [tI36] [e3 d a] []
Cell8.304, 8.304, 4.024, 90., 90., 90.
I4-2D (122) V=277.48
RemarksR=0.010000 : MIN =Ice XII : NDP PRE =500 : RVP TEM =260 : DEF
The coordinates are those given in the paper but the atomic distances do not agree with those calculated during testing.The coordinates are probably correct.

Atom (site) Oxid. x, y, z, B, Occupancy
O1(4a)-2
O2(8d)-2
D1(16e)1
D2(16e)1
D3(16e)1
00001
0.3643(4)0.250.12501
0.0419(6)0.0871(4)0.8660(13)00.5
0.2922(5)0.2181(4)0.3090(13)00.5
0.4202(6)0.3327(5)0.2226(15)00.5
Atom (site) Oxid. B11, B22, B33, B12, B13, B23
O1(4a)-2
O2(8d)-2
D1(16e)1
D2(16e)1
D3(16e)1
3.52(24)3.52(24)2.66(40)000
4.33(22)1.85(17)1.67(14)000
3.02(19)4.58(38)3.42(28)0.99(18)-1.85(20)-.66(19)
4.73(35)3.66(20)1.99(32)-.09(15)-.22(12)-.20(11)
3.55(22)4.54(22)2.79(27)1.23(17)-.30(15)-1.50(15)

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