Materials Data on Li2Cu3F9 by Materials Project

Abstract

Li2Cu3F9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with two equivalent CuF6 octahedra, an edgeedge with one CuF6 octahedra, and an edgeedge with one LiF5 square pyramid. The corner-sharing octahedra tilt angles range from 15–26°. There are a spread of Li–F bond distances ranging from 1.97–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.02 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with two equivalent LiF5 square pyramids, an edgeedge with one CuF6 octahedra, and an edgeedge with one LiF5 square pyramid. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Cu–F bond distances ranging from 1.86–2.38 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Cu–F bond distances ranging from 1.94–2.14 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a distorted rectangular see-saw-like geometry to five F1- atoms. There are a spread of Cu–F bond distances ranging from 1.82–2.57 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one Cu+2.33+ atom. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Cu+2.33+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Cu+2.33+ atoms. In the fourth F1- site, F1- is bonded in a water-like geometry to two equivalent Cu+2.33+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.33+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Cu+2.33+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cu+2.33+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to three Cu+2.33+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu+2.33+ atoms.