Materials Data on LiCu2F7 by Materials Project

Abstract

LiCu2F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.50 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.84–2.37 Å. In the second Cu3+ site, Cu3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.79–2.50 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Cu3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cu3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and 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 distorted bent 120 degrees geometry to one Li1+ and two Cu3+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one Cu3+ atom.