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CC=Collection Code: [AB2X4]=ANX Form: [cF56]=Pearson: [e d a]=Wyckoff Symbol: [Al2MgO4]=Structure Type:
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TitleStructure prediction for crystalline Ca3 Si Br2 using an environment dependent potential.
AuthorsPutz, H.;Schoen, J.C.;Jansen, M.
ReferenceZeitschrift fuer Anorganische und Allgem (1999) 625, 162-163
Link XRef SCOPUS Google
CompoundBr2 Ca3 Si1 - Tricalcium silicide dibromide [A3XY2] [hR6] [c2 b a] []
Cell11.476, 11.476, 11.476, 22.79, 22.79, 22.79
R3-MR (166) V=198.98
RemarksT
At least one temperature factor missing in the paper.
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.
No R value given in the paper.

Atom (site) Oxid. x, y, z, B, Occupancy
Ca1(1a)2
Ca2(2c)2
Si1(1b)-4
Br1(2c)-1
00001
0.880.880.8801
0.50.50.501
0.720.720.7201

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