Materials Data on Li2Cu2F5 by Materials Project

Abstract

Li2Cu2F5 is beta indium sulfide-derived structured and 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 six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.99–2.27 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.98–2.10 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is two shorter (1.85 Å) and one longer (2.07 Å) Cu–F bond length. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Cu–F bond distances ranging from 1.85–1.98 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Cu+1.50+ atom to form corner-sharing FLi3Cu trigonal pyramids. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to three equivalent Li1+ and one Cu+1.50+ atom. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Cu+1.50+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu+1.50+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu+1.50+ atoms.