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DOE OSTI2020

Materials Data on Li2Cu3F8 by Materials Project

Li2Cu3F8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.16 Å. In the second Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.12 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cu–F bond distances ranging from 1.85–2.23 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Cu–F bond distances ranging from 1.86–2.02 Å. In the third Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cu–F bond distances ranging from 1.85–2.20 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu2+ atom. In the fifth F1- site, F1- is bonded to one Li1+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing FLiCu3 trigonal pyramids. In the sixth F1- site, F1- is bonded to one Li1+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing FLiCu3 trigonal pyramids. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu2+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu2F6 by Materials Project

LiCu2F6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight equivalent CuF6 octahedra and edges with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.03 Å) and two longer (2.05 Å) Li–F bond lengths. Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cu–F bond distances ranging from 1.95–2.00 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.50+ atoms.

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 Li2CuF4 by Materials Project

Li2CuF4 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 1.95–2.68 Å. Cu2+ is bonded to six F1- atoms to form distorted edge-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.91–2.46 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Li1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded to three equivalent Li1+ and one Cu2+ atom to form corner-sharing FLi3Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuF4 by Materials Project

Li2CuF4 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.58 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.89 Å. F1- is bonded in a 3-coordinate geometry to three equivalent Li1+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuF4 by Materials Project

Li3CuF4 is MAX Phase structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.04 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent CuF6 pentagonal pyramids, edges with nine LiF6 octahedra, and edges with three equivalent CuF6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.02 Å) and three longer (2.04 Å) Li–F bond lengths. Cu1+ is bonded to six equivalent F1- atoms to form distorted CuF6 pentagonal pyramids that share corners with six equivalent LiF6 octahedra, edges with six equivalent LiF6 octahedra, and edges with six equivalent CuF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 9–10°. There are two shorter (2.30 Å) and four longer (2.31 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Li1+ and three equivalent Cu1+ atoms to form a mixture of edge, face, and corner-sharing FLi3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–43°. In the second F1- site, F1- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu2F7 by Materials Project

Li2Cu2F7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six CuF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Li–F bond distances ranging from 1.88–1.93 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five CuF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Li–F bond distances ranging from 1.88–1.97 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with seven LiF4 tetrahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Cu–F bond distances ranging from 1.92–2.06 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with four LiF4 tetrahedra, and edges with three CuF6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Cu–F bond distances ranging from 1.84–2.13 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu+2.50+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cu+2.50+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Cu+2.50+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu+2.50+ atom. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to three Cu+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5CuF6 by Materials Project

Li5CuF6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent LiF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with ten LiF6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–F bond distances ranging from 1.99–2.16 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiF6 octahedra, edges with three equivalent CuF6 octahedra, and edges with nine LiF6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–F bond distances ranging from 2.06–2.10 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent LiF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with ten LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are two shorter (1.96 Å) and four longer (2.12 Å) Li–F bond lengths. Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six LiF6 octahedra and edges with twelve LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.19 Å) and two longer (2.27 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ and one Cu1+ atom to form a mixture of corner and edge-sharing FLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second F1- site, F1- is bonded to five Li1+ and one Cu1+ atom to form a mixture of corner and edge-sharing FLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu2F7 by Materials Project

LiCu2F7 crystallizes in the orthorhombic Pna2_1 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 four F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–2.10 Å. In the second 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 1.89–2.65 Å. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 18–42°. There are a spread of Cu–F bond distances ranging from 1.83–2.10 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are a spread of Cu–F bond distances ranging from 1.83–2.10 Å. In the third Cu3+ site, Cu3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of Cu–F bond distances ranging from 1.81–2.01 Å. In the fourth Cu3+ site, Cu3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Cu–F bond distances ranging from 1.89–2.00 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Cu3+ atoms. In the third F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two Cu3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. 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 bent 120 degrees geometry to two Cu3+ atoms. In the seventh F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Cu3+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Cu3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Cu3+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the thirteenth F1- site, F1- is bonded in a water-like geometry to two Cu3+ atoms. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu3F10 by Materials Project

LiCu3F10 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two 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 1.84–2.48 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.03 Å. There are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuF6 octahedra, a cornercorner with one CuF5 square pyramid, a cornercorner with one CuF5 trigonal bipyramid, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cu–F bond distances ranging from 1.76–2.23 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two CuF6 octahedra and corners with three CuF5 square pyramids. The corner-sharing octahedra tilt angles range from 12–41°. There are a spread of Cu–F bond distances ranging from 1.75–2.28 Å. In the third Cu3+ site, Cu3+ is bonded to five F1- atoms to form distorted CuF5 trigonal bipyramids that share corners with three CuF6 octahedra and a cornercorner with one CuF5 square pyramid. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of Cu–F bond distances ranging from 1.79–2.20 Å. In the fourth Cu3+ site, Cu3+ is bonded to five F1- atoms to form CuF5 square pyramids that share corners with three CuF6 octahedra and a cornercorner with one CuF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Cu–F bond distances ranging from 1.79–2.27 Å. In the fifth Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with two equivalent CuF5 square pyramids, corners with two equivalent CuF5 trigonal bipyramids, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Cu–F bond distances ranging from 1.86–2.19 Å. In the sixth Cu3+ site, Cu3+ is bonded to five F1- atoms to form corner-sharing CuF5 square pyramids. The corner-sharing octahedra tilt angles range from 7–64°. There are a spread of Cu–F bond distances ranging from 1.83–1.93 Å. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cu3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to two Cu3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Cu3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one Cu3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the eighth F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Cu3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two 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 in a water-like geometry to two Cu3+ atoms. In the twelfth F1- site, F1- is bonded in a bent 120 degrees geometry to two Cu3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu3+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Cu3+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the nineteenth F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuF6 by Materials Project

Li2CuF6 is Rutile-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Li–F bond distances ranging from 2.03–2.06 Å. Cu is bonded to six F atoms to form CuF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is four shorter (1.87 Å) and two longer (1.89 Å) Cu–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to two equivalent Li and one Cu atom. In the second F site, F is bonded in a trigonal planar geometry to two equivalent Li and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5CuF8 by Materials Project

Li5CuF8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–F bond distances ranging from 1.99–2.17 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share edges with two equivalent CuF6 octahedra and edges with eight equivalent LiF6 octahedra. There is two shorter (1.96 Å) and four longer (2.03 Å) Li–F bond length. Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share edges with ten LiF6 octahedra. All Cu–F bond lengths are 1.92 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ atoms to form a mixture of edge and corner-sharing FLi5 square pyramids. In the second F1- site, F1- is bonded to four equivalent Li1+ and one Cu3+ atom to form a mixture of edge and corner-sharing FLi4Cu square pyramids. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuF6 by Materials Project

Li3CuF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three 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 1.90–2.47 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 1.91–2.43 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent CuF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Li–F bond distances ranging from 1.94–2.25 Å. Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Cu–F bond distances ranging from 1.90–1.95 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent 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 distorted edge and corner-sharing FLi3Cu trigonal pyramids. 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 to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuF5 by Materials Project

Li3CuF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with two equivalent CuF6 octahedra, corners with two equivalent LiF4 tetrahedra, an edgeedge with one CuF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Li–F bond distances ranging from 1.85–1.94 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three F1- atoms. There is two shorter (1.86 Å) and one longer (1.91 Å) Li–F bond length. Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent LiF4 tetrahedra, and edges with two equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Cu–F bond distances ranging from 1.89–2.47 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuF6 by Materials Project

Li3CuF6 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three 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 1.98–2.57 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 1.96–2.37 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with five CuF6 octahedra. The corner-sharing octahedra tilt angles range from 23–64°. There are a spread of Li–F bond distances ranging from 1.95–2.09 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent LiF5 square pyramids. All Cu–F bond lengths are 1.93 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent LiF5 square pyramids. There is one shorter (1.91 Å) and five longer (1.92 Å) Cu–F bond length. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of corner and edge-sharing FLi3Cu trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to two equivalent 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 distorted corner and edge-sharing FLi3Cu trigonal pyramids. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Cu3+ atom. In the sixth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted corner and edge-sharing FLi3Cu trigonal pyramids. In the seventh F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted corner and edge-sharing FLi3Cu trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu3F8 by Materials Project

Li2Cu3F8 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with nine equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There is one shorter (1.93 Å) and three longer (1.94 Å) Li–F bond length. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with four equivalent CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.98–2.16 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4CuF7 by Materials Project

Li4CuF7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent CuF6 octahedra and corners with six equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There is one shorter (1.78 Å) and three longer (1.90 Å) Li–F bond length. Cu3+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with twelve equivalent LiF4 tetrahedra. All Cu–F bond lengths are 1.95 Å. There are two 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 tetrahedral geometry to four equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuF6 by Materials Project

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.

36 MATERIALS SCIENCE↗