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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=73073 Help
TitleFirst principles methods for structural trends in oxides: applications to crystalline silica.
AuthorsChelikowsky, J.R.;Binggeli, N.;Keskar, N.R.
ReferenceJournal of Alloys Compd. (1993) 197, 137-144
Link XRef SCOPUS Google
Also: Physical Review, Serie 3. B - Condensed Matter (1992) 46, 1-13
Link XRef SCOPUS Google
CompoundO2 Si1 - [Stishovite] Silicon oxide [AX2] [tP6] [f a] [TiO2(tP6)]
Cell4.14, 4.14, 2.67, 90., 90., 90.
P42/MNM (136) V=45.76
RemarksMIN =Stishovite : PDF =45-1374 : THE TYP =TiO2(tP6) :
Calculated density unusual but tolerable.
No R value given in the paper.
At least one temperature factor missing in the paper.
Measured cell: 4.1801, 2.6678
Pseudopotential calculations, in 2nd ref. also pair potentials
0.048 eV/molecule above alpha-quartz

Atom (site) Oxid. x, y, z, B, Occupancy

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