Materials Data on AlV2O4 by Materials Project

Abstract

AlV2O4 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent V+2.50+ sites. In the first 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 2.16 Å. 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 2.10 Å. In the third V+2.50+ site, V+2.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six AlO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.05–2.16 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, 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 48–59°. There is three shorter (1.78 Å) and one longer (1.82 Å) Al–O bond length. In the second Al3+ site, 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 47–59°. There is three shorter (1.79 Å) and one longer (1.82 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three equivalent V+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent V+2.50+ and one Al3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+2.50+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+2.50+ and one Al3+ atom.