Materials Data on Li4Cu3F10 by Materials Project

Li4Cu3F10 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 in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–1.99 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.60 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five F1- atoms to form distorted corner-sharing CuF5 trigonal bipyramids. There are a spread of Cu–F bond distances ranging from 1.90–2.39 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.91 Å) and two longer (1.94 Å) Cu–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu2+ atom. In the fifth F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Cu2+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms.