Materials Data on LiCu3F10 by Materials Project

Abstract

LiCu3F10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded in a T-shaped geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.84–2.00 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form distorted corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of Cu–F bond distances ranging from 1.82–2.40 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 2–36°. There are a spread of Cu–F bond distances ranging from 1.84–1.96 Å. In the third Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 5–47°. There are a spread of Cu–F bond distances ranging from 1.78–2.00 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Cu3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms.