Materials Data on Li2CuPO4 by Materials Project

Abstract

Li2CuPO4 crystallizes in the orthorhombic Pmn2_1 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, corners with four equivalent CuO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.05–2.27 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are three 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 to two equivalent Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP trigonal pyramids.