Materials Data on Li3CuF6 by Materials Project

Abstract

Li3CuF6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.46 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Li–F bond distances ranging from 1.96–2.16 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.44 Å. Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Cu–F bond distances ranging from 1.91–1.94 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form distorted corner-sharing FLi3Cu trigonal pyramids. In the fourth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form distorted corner-sharing FLi3Cu tetrahedra. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cu3+ atom.