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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=410360 Help
TitlePreferential site occupation in the quasi-ternary channel compounds Tl Cr5 S(8-y) Se(y) (1<= y<= 7) introducing anisotropic variations of interatomic interactions: A systematical study of their crystal structures.
AuthorsBensch, W.;Sander, B.;Naether, C.;Jess, I.;Helmer, O.
ReferenceZeitschrift fuer Anorganische und Allgemeine Chemie (1999) 625, 83-92
Link XRef SCOPUS SCIRUS Google
CompoundCr5 S2 Se6 Tl1 - Thallium pentachromium hexaselenide disulfide [AB5X8] [mS28] [i7 d] []
Cell18.4210(20), 3.5678(4), 8.9176(14), 90., 105.410(9), 90.
C12/M1 (12) V=565.02
RemarksR=0.093300 : 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
Tl1(4i)1
Cr1(2d)3
Cr2(4i)3
Cr3(4i)3
Se1(4i)-2
Se2(4i)-2
Se3(4i)-2
Se4(4i)-2
S1(4i)-2
S2(4i)-2
S3(4i)-2
S4(4i)-2
0.01160(12)0-.0025(6)00.5
00.50.501
0.20427(7)00.83249(15)01
0.15698(6)00.48081(15)01
0.16676(4)0.50.99072(10)00.878(9)
0.08321(4)0.50.31802(10)00.823(8)
0.25975(4)00.34194(10)00.772(8)
0.07436(5)00.65711(13)00.510(8)
0.16676(4)0.50.99072(10)00.122(9)
0.08321(4)0.50.31802(10)00.177(8)
0.25975(4)00.34194(10)00.228(8)
0.07436(5)00.65711(13)00.490(8)
Atom (site) Oxid. U11, U22, U33, U12, U13, U23
Tl1(4i)1
Cr1(2d)3
Cr2(4i)3
Cr3(4i)3
Se1(4i)-2
Se2(4i)-2
Se3(4i)-2
Se4(4i)-2
S1(4i)-2
S2(4i)-2
S3(4i)-2
S4(4i)-2
0.0488(15)0.0308(6)0.0406(5)00.0071(13)0
0.0103(7)0.0101(10)0.0096(7)00.0010(6)0
0.0109(5)0.0105(7)0.0101(5)00.0020(4)0
0.0092(5)0.0098(7)0.0101(5)00.0016(4)0
0.0120(4)0.0115(5)0.0101(4)00.0022(3)0
0.0101(4)0.0096(5)0.0112(4)00.0019(3)0
0.0087(4)0.0082(5)0.0103(4)00.0033(3)0
0.0077(5)0.0092(6)0.0136(5)0-.0010(4)0
0.0120(4)0.0115(5)0.0101(4)00.0022(3)0
0.0101(4)0.0096(5)0.0112(4)00.0019(3)0
0.0087(4)0.0082(5)0.0103(4)00.0033(3)0
0.0077(5)0.0092(6)0.0136(5)0-.0010(4)0

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