Materials Data on LiCuPO4 by Materials Project

Abstract

LiCuPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.53 Å. Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 72–77°. There are three shorter (1.96 Å) and one longer (2.13 Å) Cu–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with four equivalent CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–56°. All P–O bond lengths are 1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2CuP tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2CuP tetrahedra.