Materials Data on Li5BO4 by Materials Project

Abstract

Li5BO4 crystallizes in the orthorhombic Pmmn 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 ten LiO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra, corners with eight equivalent LiO4 tetrahedra, and edges with four equivalent LiO4 tetrahedra. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with four equivalent LiO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.53 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi5B octahedra. The corner-sharing octahedra tilt angles range from 57–68°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom.