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ICSD for WWW : Details

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CC=Collection Code: [AB2X4]=ANX Form: [cF56]=Pearson: [e d a]=Wyckoff Symbol: [Al2MgO4]=Structure Type:
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CC=50232 Help
TitleTwo-dimensional networks in the structure of Li2 (Nb6 Cl16).
AuthorsBajan, B.;Meyer, H.-J.
ReferenceZeitschrift fuer Anorganische und Allgemeine Chemie (1997) 623, 791-795
Link XRef SCOPUS SCIRUS Google
CompoundCl16 Li2 Nb6 - Lithium niobium chloride (2/6/16) [AB3X8] [oS96] [g2 f6 d2] []
Cell12.741(6), 13.162(7), 13.383(7), 90., 90., 90.
CMCA (64) V=2244.29
RemarksR=0.031000 :
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
Li1(8f)1
Nb1(8f)2.333
Nb2(8f)2.333
Nb3(8d)2.333
Cl1(16g)-1
Cl2(16g)-1
Cl3(8f)-1
Cl4(8f)-1
Cl5(8f)-1
Cl6(8d)-1
00.4198(12)0.5877(11)01
00.09191(4)0.37573(4)01
00.12646(4)0.59114(4)01
0.16268(5)00.501
0.18927(11)0.11045(10)0.35598(9)01
0.18968(10)0.14791(9)0.60822(9)01
00.25783(12)0.45883(12)01
00.95806(13)0.24589(12)01
00.29443(13)0.70701(12)01
0.36713(15)00.501
Atom (site) Oxid. U11, U22, U33, U12, U13, U23
Li1(8f)1
Nb1(8f)2.333
Nb2(8f)2.333
Nb3(8d)2.333
Cl1(16g)-1
Cl2(16g)-1
Cl3(8f)-1
Cl4(8f)-1
Cl5(8f)-1
Cl6(8d)-1
0.058(10)0.0528(86)0.0541(82)000.0127
0.0277(3)0.0236(3)0.0235(3)000.0014(2)
0.0263(3)0.0236(3)0.0236(3)00-.0020(2)
0.0188(3)0.0275(3)0.0287(3)00-.0005(2)
0.0321(6)0.0415(6)0.0369(5)-.0057(5)0.0086(5)0.0044(5)
0.0300(6)0.0372(6)0.0441(6)-.0073(5)0.0043(5)-.0071(5)
0.0576(12)0.0255(7)0.0297(7)00-.0007(5)
0.0632(12)0.0300(7)0.0259(6)000.0005(6)
0.0709(14)0.0291(8)0.0295(7)00-.0060(6)
0.0202(8)0.0533(11)0.0603(11)000.0017(8)

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