DOI: 10.17188/1725143
title: Materials Data on LiCu2PO4 by Materials Project

description: LiCu2PO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with four CuO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with four CuO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with four CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.03–2.29 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with four CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.49 Å. In the third Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share corners with four LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with four CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.01–2.28 Å. In the fourth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with four CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.10–2.32 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with six CuO4 trigonal pyramids. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with six CuO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the third O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form corner-sharing OLi2CuP tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom.