Materials Data on Li2CuPO4 by Materials Project

Abstract

Li2CuPO4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. Cu1+ is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.96 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom.