Materials Data on Li2Cu2F5 by Materials Project

Abstract

Li2Cu2F5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with five equivalent LiF6 octahedra, corners with three CuF5 trigonal bipyramids, edges with two equivalent LiF6 octahedra, and edges with four CuF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–59°. There are a spread of Li–F bond distances ranging from 1.98–2.36 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with five equivalent LiF6 octahedra, corners with three CuF5 trigonal bipyramids, edges with two equivalent LiF6 octahedra, and edges with four CuF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–59°. There are a spread of Li–F bond distances ranging from 1.97–2.36 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to five F1- atoms to form distorted CuF5 trigonal bipyramids that share corners with three LiF6 octahedra, corners with four CuF5 trigonal bipyramids, edges with four LiF6 octahedra, and edges with two equivalent CuF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Cu–F bond distances ranging from 1.94–2.26 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to five F1- atoms to form distorted CuF5 trigonal bipyramids that share corners with three LiF6 octahedra, corners with four CuF5 trigonal bipyramids, edges with four LiF6 octahedra, and edges with two equivalent CuF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Cu–F bond distances ranging from 1.94–2.30 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two Cu+1.50+ atoms to form FLi2Cu2 tetrahedra that share corners with two equivalent FLi2Cu4 octahedra, corners with eight FLi2Cu2 tetrahedra, edges with two equivalent FLi2Cu4 octahedra, and edges with two FLi3Cu tetrahedra. The corner-sharing octahedra tilt angles range from 35–57°. In the second F1- site, F1- is bonded to three Li1+ and one Cu+1.50+ atom to form FLi3Cu tetrahedra that share a cornercorner with one FLi2Cu4 octahedra, corners with twelve FLi2Cu2 tetrahedra, edges with two equivalent FLi2Cu4 octahedra, and an edgeedge with one FLi2Cu2 tetrahedra. The corner-sharing octahedral tilt angles are 16°. In the third F1- site, F1- is bonded to two Li1+ and four Cu+1.50+ atoms to form FLi2Cu4 octahedra that share corners with six FLi2Cu2 tetrahedra, edges with two equivalent FLi2Cu4 octahedra, and edges with eight FLi2Cu2 tetrahedra. In the fourth F1- site, F1- is bonded to three Li1+ and one Cu+1.50+ atom to form FLi3Cu tetrahedra that share a cornercorner with one FLi2Cu4 octahedra, corners with twelve FLi2Cu2 tetrahedra, edges with two equivalent FLi2Cu4 octahedra, and an edgeedge with one FLi2Cu2 tetrahedra. The corner-sharing octahedral tilt angles are 15°. In the fifth F1- site, F1- is bonded to two equivalent Li1+ and two Cu+1.50+ atoms to form FLi2Cu2 tetrahedra that share corners with two equivalent FLi2Cu4 octahedra, corners with eight FLi3Cu tetrahedra, edges with two equivalent FLi2Cu4 octahedra, and edges with two FLi2Cu2 tetrahedra. The corner-sharing octahedra tilt angles range from 37–55°.