Materials Data on Li2AlVO4 by Materials Project

Abstract

Li2VAlO4 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 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 equivalent LiO4 tetrahedra, corners with four equivalent VO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There is one shorter (1.96 Å) and three longer (2.02 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent VO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.92–1.97 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent VO4 tetrahedra and corners with eight LiO4 tetrahedra. There is three shorter (1.79 Å) and one longer (1.80 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form corner-sharing OLi2AlV tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form corner-sharing OLi2AlV tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form corner-sharing OLi2AlV tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form corner-sharing OLi2AlV tetrahedra.