DOI: 10.17188/1201153
title: Materials Data on Li4Cu(PO4)2 by Materials Project

description: Li4Cu(PO4)2 is Clathrate-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four 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 an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.02 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 edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four PO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.14 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 and corners with eight LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded to two Li1+, one Cu2+, and one P5+ atom to form OLi2CuP tetrahedra that share corners with four OLi2CuP tetrahedra and an edgeedge with one OLi3P trigonal pyramid. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Cu2+, and one P5+ atom to form distorted OLi2CuP tetrahedra that share corners with four OLi2CuP tetrahedra and corners with two equivalent OLi3P trigonal pyramids. In the sixth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with four OLi2CuP tetrahedra and an edgeedge with one OLi3P trigonal pyramid. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of distorted corner and edge-sharing OLi3P trigonal pyramids.