Materials Data on LiPO4 by Materials Project

Abstract

LiPO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.45 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent PO4 tetrahedra and corners with three equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Li and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Li and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Li atom.