Materials Data on Li2CuF5 by Materials Project

Abstract

Li2CuF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–2.55 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 1.93–2.48 Å. Cu3+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cu–F bond distances ranging from 1.79–2.43 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Cu3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Cu3+ atoms. In the third F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form distorted corner-sharing FLi3Cu tetrahedra. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ atoms.