Materials Data on Li2VBO4 by Materials Project

Abstract

Li2VBO4 crystallizes in the orthorhombic C222_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 distorted LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent VO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.06 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent BO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There is two shorter (1.90 Å) and two longer (2.01 Å) Li–O bond length. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent BO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.91 Å) and two longer (1.97 Å) V–O bond length. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent VO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.51 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V3+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi2VB trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+, one V3+, and one B3+ atom to form a mixture of edge and corner-sharing OLi2VB trigonal pyramids.