Materials Data on Li2VBO4 by Materials Project
Li2VBO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent VO4 tetrahedra, corners with four equivalent BO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.01 Å. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent BO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.02 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent VO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V3+, and one B3+ atom. In the second O2- site, O2- is bonded in a tetrahedral geometry to two equivalent Li1+, one V3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V3+, and one B3+ atom.