Materials Data on LiCuPO4 by Materials Project

Abstract

LiCuPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.06 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two equivalent CuO5 square pyramids, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO5 square pyramids and an edgeedge with one CuO5 square pyramid. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom.