Materials Data on LiCuF4 by Materials Project

Abstract

LiCuF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three CuF6 octahedra and corners with two equivalent CuF5 square pyramids. The corner-sharing octahedra tilt angles range from 13–48°. There are a spread of Li–F bond distances ranging from 1.88–2.01 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four CuF6 octahedra and corners with two equivalent CuF5 square pyramids. The corner-sharing octahedra tilt angles range from 12–60°. There are a spread of Li–F bond distances ranging from 1.84–2.03 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five CuF6 octahedra and a cornercorner with one CuF5 square pyramid. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Li–F bond distances ranging from 1.82–2.02 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six LiF4 tetrahedra, an edgeedge with one CuF6 octahedra, and an edgeedge with one CuF5 square pyramid. There are a spread of Cu–F bond distances ranging from 1.85–2.04 Å. In the second Cu3+ site, Cu3+ is bonded to five F1- atoms to form distorted CuF5 square pyramids that share corners with five LiF4 tetrahedra and edges with two CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.76–2.28 Å. In the third Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six LiF4 tetrahedra and an edgeedge with one CuF5 square pyramid. There are a spread of Cu–F bond distances ranging from 1.84–2.14 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Li1+ and one Cu3+ atom. 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 bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Cu3+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu3+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the eleventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the twelfth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom.