Materials Data on LiCu2PO4 by Materials Project

Abstract

LiCu2PO4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and corners with eight CuO4 tetrahedra. All Li–O bond lengths are 1.97 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. All Cu–O bond lengths are 2.11 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent O2- atoms to form distorted CuO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. All Cu–O bond lengths are 2.13 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with eight CuO4 tetrahedra. All P–O bond lengths are 1.56 Å. O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra.