Materials Data on Li3Cu2F8 by Materials Project

Abstract

Li3Cu2F8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.34 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.29 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.42 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form edge-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.90–2.00 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form edge-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.88–2.31 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two Cu+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Cu+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cu+2.50+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu+2.50+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one Cu+2.50+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cu+2.50+ atom. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Cu+2.50+ atoms. In the eighth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Cu+2.50+ atoms.