Materials Data on LiCuPO4 by Materials Project

Abstract

LiCuPO4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent PO4 tetrahedra and corners with four equivalent CuO4 trigonal pyramids. All Li–O bond lengths are 2.01 Å. Cu2+ is bonded to four equivalent O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four equivalent PO4 tetrahedra and corners with four equivalent LiO4 trigonal pyramids. All Cu–O bond lengths are 1.99 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 trigonal pyramids and corners with four equivalent CuO4 trigonal pyramids. All P–O bond lengths are 1.56 Å. O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom.