Materials Data on Li2Cu3F8 by Materials Project

Abstract

Li2Cu3F8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.58 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form edge-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.90–2.35 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form edge-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.91–2.28 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form edge-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.91–2.29 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded to two equivalent Li1+ and two Cu2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Cu2 tetrahedra. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two Cu2+ atoms.