Materials Data on AlV2O4 by Materials Project

Abstract

AlV2O4 is Spinel structured and crystallizes in the trigonal R-3m 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 to six O2- atoms to form VO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six VO6 octahedra. There are four shorter (2.10 Å) and two longer (2.12 Å) V–O bond lengths. In the second V+2.50+ site, V+2.50+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent VO6 octahedra. All V–O bond lengths are 2.13 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There is one shorter (1.79 Å) and three longer (1.82 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent V+2.50+ and one Al3+ atom.