Materials Data on LiCuF3 by Materials Project

LiCuF3 is Sylvanite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four CuF6 octahedra, edges with four CuF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Li–F bond distances ranging from 1.94–2.23 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with eight CuF6 octahedra, edges with two CuF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Li–F bond distances ranging from 1.92–2.35 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with eight CuF6 octahedra, edges with two CuF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Li–F bond distances ranging from 1.92–2.45 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four CuF6 octahedra, edges with four CuF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Li–F bond distances ranging from 1.93–2.31 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent CuF6 octahedra, corners with six LiF6 octahedra, an edgeedge with one CuF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Cu–F bond distances ranging from 1.92–2.35 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent CuF6 octahedra, corners with six LiF6 octahedra, an edgeedge with one CuF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Cu–F bond distances ranging from 1.93–2.33 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent CuF6 octahedra, corners with six LiF6 octahedra, an edgeedge with one CuF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Cu–F bond distances ranging from 1.93–2.34 Å. In the fourth Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent CuF6 octahedra, corners with six LiF6 octahedra, an edgeedge with one CuF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Cu–F bond distances ranging from 1.92–2.37 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms. In the seventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Cu2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms. In the eleventh F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Cu2+ atoms. In the twelfth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Cu2+ atoms.