Materials Data on Li2CuF5 by Materials Project

Abstract

Li2CuF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with four CuF6 octahedra, corners with two equivalent LiF5 square pyramids, and edges with three LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Li–F bond distances ranging from 1.96–2.12 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with four CuF6 octahedra, corners with two equivalent LiF5 square pyramids, and edges with three LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Li–F bond distances ranging from 1.96–2.14 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with four CuF6 octahedra, corners with two equivalent LiF5 square pyramids, and edges with three LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Li–F bond distances ranging from 1.95–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with four CuF6 octahedra, corners with two equivalent LiF5 square pyramids, and edges with three LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Li–F bond distances ranging from 1.96–2.15 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight LiF5 square pyramids and edges with two equivalent CuF6 octahedra. There is two shorter (1.89 Å) and four longer (1.95 Å) Cu–F bond length. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight LiF5 square pyramids and edges with two equivalent CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.89–1.96 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a square co-planar geometry to four Li1+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu3+ atoms. In the sixth F1- site, F1- is bonded in a square co-planar geometry to four Li1+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu3+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu3+ atoms.