Materials Data on Li3PO4 by Materials Project

Abstract

Li3PO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pnma 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 PO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. 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 PO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with twelve LiO4 tetrahedra. All P–O bond lengths are 1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one P5+ atom to form corner-sharing OLi3P tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi3P tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi3P trigonal pyramids.