Materials Data on Li2AlVO4 by Materials Project

Abstract

Li2VAlO4 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 five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent VO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one VO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.56 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent VO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. 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 LiO4 tetrahedra, corners with four equivalent VO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one V3+, and one Al3+ atom to form distorted OLi3AlV trigonal bipyramids that share corners with nine OLi2AlV tetrahedra, corners with two equivalent OLi3AlV trigonal bipyramids, and edges with three OLi2AlV tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form OLi2AlV tetrahedra that share corners with eight OLi2AlV tetrahedra, corners with three equivalent OLi3AlV trigonal bipyramids, and an edgeedge with one OLi3AlV trigonal bipyramid. In the third O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form OLi2AlV tetrahedra that share corners with eight OLi2AlV tetrahedra, corners with three equivalent OLi3AlV trigonal bipyramids, and an edgeedge with one OLi3AlV trigonal bipyramid. In the fourth O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form OLi2AlV tetrahedra that share corners with eight OLi2AlV tetrahedra, corners with three equivalent OLi3AlV trigonal bipyramids, and an edgeedge with one OLi3AlV trigonal bipyramid.