Materials Data on Li2Cu2F5 by Materials Project

Li2Cu2F5 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1/c 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 1.96–2.12 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 1.98–2.24 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Cu–F bond distances ranging from 1.85–2.44 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a T-shaped geometry to three F1- atoms. There are a spread of Cu–F bond distances ranging from 1.84–2.01 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to three equivalent Li1+ and one Cu+1.50+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Cu+1.50+ atom to form corner-sharing FLi3Cu trigonal pyramids. 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 rectangular see-saw-like geometry to one Li1+ and three Cu+1.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu+1.50+ atom.