Materials Data on LiAlVO4 by Materials Project

Abstract

LiVAlO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent VO4 tetrahedra and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and corners with four equivalent LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.81–1.88 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and corners with four equivalent LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one Al3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Al3+ atoms.