Materials Data on Li2CuF4 by Materials Project

Li2CuF4 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 five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.44 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 1.92–2.44 Å. Cu2+ is bonded in a distorted square co-planar geometry to five F1- atoms. There are a spread of Cu–F bond distances ranging from 1.89–2.57 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded to three Li1+ and one Cu2+ atom to form corner-sharing FLi3Cu tetrahedra. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Cu2+ atom.