Materials Data on Li2CuPO4 by Materials Project

Abstract

Li2CuPO4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five 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 four PO4 tetrahedra, a cornercorner with one CuO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.06 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 four PO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. In the fifth 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, a cornercorner with one CuO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are two shorter (1.94 Å) and two longer (2.49 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.01–2.48 Å. In the third Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.74 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight LiO4 tetrahedra and corners with two equivalent CuO4 trigonal pyramids. There is one shorter (1.55 Å) and three longer (1.56 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 ten LiO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six LiO4 tetrahedra and corners with two equivalent CuO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu1+, and one P5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted OLi2CuP trigonal pyramids that share corners with five OLi3P tetrahedra and corners with four OLi2CuP trigonal pyramids. In the fourth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P trigonal pyramids that share corners with two equivalent OLiCu2P tetrahedra, corners with two equivalent OLi2CuP trigonal pyramids, and edges with two equivalent OLi3P tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted OLi2CuP trigonal pyramids that share corners with four OLiCu2P tetrahedra, corners with two equivalent OLi2CuP trigonal pyramids, and an edgeedge with one OLi3P trigonal pyramid. In the sixth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form OLi3P tetrahedra that share corners with four OLiCu2P tetrahedra, corners with two equivalent OLi2CuP trigonal pyramids, and an edgeedge with one OLi3P trigonal pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one P5+ atom. In the eighth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with two equivalent OLi3P tetrahedra and corners with eight OLi2CuP trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+, two equivalent Cu1+, and one P5+ atom. In the tenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P trigonal pyramids that share corners with four OLi3P tetrahedra, corners with two equivalent OLi2CuP trigonal pyramids, and edges with two equivalent OLi2CuP trigonal pyramids. In the eleventh O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu1+ and one P5+ atom.