Materials Data on LiAlVO4 by Materials Project

Abstract

LiVAlO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO4 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO4 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–1.84 Å. In the second V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–1.84 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 four LiO4 tetrahedra and corners with four VO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four VO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one Al3+ atom. 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+, one V4+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one Al3+ atom.