Materials Data on AlV2O4 by Materials Project

Abstract

AlV2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) V–O bond lengths. In the second V+2.50+ site, V+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.03 Å) V–O bond lengths. Al3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Al–O bond lengths are 1.87 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two V+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two V+2.50+ and one Al3+ atom.