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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiCuF4 by Materials Project

LiCuF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Li–F bond distances ranging from 1.98–2.24 Å. Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are four shorter (1.81 Å) and two longer (2.32 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Cu3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuF4 by Materials Project

LiCuF4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.47 Å. Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 3–28°. There are a spread of Cu–F bond distances ranging from 1.88–1.93 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the fourth F1- site, F1- is bonded to three equivalent Li1+ and one Cu3+ atom to form distorted corner-sharing FLi3Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuF4 by Materials Project

LiCuF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Li–F bond lengths are 2.27 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.80 Å. F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuF4 by Materials Project

LiCuF4 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 7-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 2.06–2.63 Å. In the second Li1+ site, Li1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Li–F bond distances ranging from 2.07–2.64 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 22–48°. There are a spread of Cu–F bond distances ranging from 1.84–1.98 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 22–48°. There are a spread of Cu–F bond distances ranging from 1.84–1.98 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and one Cu3+ atom. In the fifth F1- site, F1- is bonded in a 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 2-coordinate geometry to one Li1+ and two equivalent Cu3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuF4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuF4 by Materials Project

LiCuF4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.42 Å. Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cu–F bond distances ranging from 1.88–1.97 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuF4 by Materials Project

LiCuF4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 1.92–2.56 Å. In the second 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 1.94–2.56 Å. In the third 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 1.96–2.46 Å. In the fourth 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 1.91–2.57 Å. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Cu–F bond distances ranging from 1.81–1.94 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Cu–F bond distances ranging from 1.88–1.94 Å. In the third Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There is three shorter (1.88 Å) and three longer (1.94 Å) Cu–F bond length. In the fourth Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Cu–F bond distances ranging from 1.81–1.95 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms. In the second F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of edge and corner-sharing FLi3Cu tetrahedra. In the third F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of edge and corner-sharing FLi3Cu trigonal pyramids. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Cu3+ atoms. In the seventh F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Cu3+ atoms. In the eighth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Cu3+ atoms. In the ninth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Cu3+ atoms. In the tenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the eleventh F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of edge and corner-sharing FLi3Cu trigonal pyramids. In the twelfth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Cu3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Cu3+ atoms. In the fourteenth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of edge and corner-sharing FLi3Cu tetrahedra. In the fifteenth F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms. In the sixteenth F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms.

36 MATERIALS SCIENCE↗