Materials Data on AlVO4 by Materials Project

Abstract

AlVO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four AlO6 octahedra and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five AlO6 octahedra and a cornercorner with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–60°. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three AlO6 octahedra and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–53°. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.79–1.92 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.86–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one V5+ and one Al3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Al3+ atom.