Materials Data on LiCu2PO4 by Materials Project

Abstract

LiCu2PO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.21 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with eight equivalent CuO4 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 in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one P5+ atom.