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DOE OSTI2020

Materials Data on Li3Cu2F7 by Materials Project

Li3Cu2F7 crystallizes in the monoclinic P2_1/c 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 four F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.09 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 1.97–2.38 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 36–71°. There are a spread of Li–F bond distances ranging from 1.92–2.15 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four equivalent LiF5 square pyramids and an edgeedge with one CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.93–2.56 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.88–2.61 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two equivalent 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Cu5F14 by Materials Project

Li6Cu5F14 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four 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 pentagonal pyramids, corners with three LiF4 tetrahedra, and edges with two equivalent CuF6 pentagonal pyramids. There are a spread of Li–F bond distances ranging from 1.86–1.91 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one CuF6 pentagonal pyramid, corners with two LiF4 tetrahedra, a cornercorner with one CuF4 trigonal pyramid, and an edgeedge with one CuF6 pentagonal pyramid. There are a spread of Li–F bond distances ranging from 1.82–1.90 Å. In the third 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 1.85–1.93 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent CuF6 pentagonal pyramids, corners with three LiF4 tetrahedra, a cornercorner with one CuF4 trigonal pyramid, and an edgeedge with one CuF4 trigonal pyramid. There are a spread of Li–F bond distances ranging from 1.89–1.98 Å. There are three inequivalent Cu+1.60+ sites. In the first Cu+1.60+ site, Cu+1.60+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cu–F bond distances ranging from 1.98–2.56 Å. In the second Cu+1.60+ site, Cu+1.60+ is bonded to six F1- atoms to form distorted CuF6 pentagonal pyramids that share corners with three LiF4 tetrahedra, an edgeedge with one CuF6 pentagonal pyramid, and edges with two LiF4 tetrahedra. There are a spread of Cu–F bond distances ranging from 1.98–2.47 Å. In the third Cu+1.60+ site, Cu+1.60+ is bonded to four F1- atoms to form distorted CuF4 trigonal pyramids that share corners with three LiF4 tetrahedra and an edgeedge with one LiF4 tetrahedra. There are a spread of Cu–F bond distances ranging from 1.99–2.11 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two Cu+1.60+ atoms to form distorted corner-sharing FLi2Cu2 trigonal pyramids. In the second F1- site, F1- is bonded to two Li1+ and two Cu+1.60+ atoms to form distorted corner-sharing FLi2Cu2 tetrahedra. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Cu+1.60+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+1.60+ atoms. In the fifth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Cu+1.60+ atoms. In the sixth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Cu+1.60+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Cu+1.60+ atom. In the eighth F1- site, F1- is bonded to one Li1+ and three Cu+1.60+ atoms to form distorted corner-sharing FLiCu3 tetrahedra. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu+1.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuF4 by Materials Project

Li2CuF4 crystallizes in the trigonal R-3 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 four LiF4 tetrahedra and corners with four equivalent CuF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.91 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra and corners with four equivalent CuF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.91 Å. Cu2+ is bonded to four F1- atoms to form CuF4 tetrahedra that share corners with eight LiF4 tetrahedra. There are a spread of Cu–F bond distances ranging from 1.92–1.95 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 Cu2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu2F7 by Materials Project

Li2Cu2F7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 1.96–2.30 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.52 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging from 2.02–2.69 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.20 Å. There are four inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Cu–F bond distances ranging from 1.90–2.08 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are a spread of Cu–F bond distances ranging from 1.87–2.01 Å. In the third Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Cu–F bond distances ranging from 1.87–2.05 Å. In the fourth Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Cu–F bond distances ranging from 1.95–2.04 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two Cu+2.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Cu+2.50+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cu+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.50+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Cu+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Cu+2.50+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cu+2.50+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two Cu+2.50+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu+2.50+ atom. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu+2.50+ atoms. In the eleventh F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Cu+2.50+ atoms. In the twelfth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu+2.50+ atom. In the thirteenth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Cu+2.50+ atoms. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and two equivalent Cu+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuF6 by Materials Project

Li3CuF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF6 octahedra, corners with four CuF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–F bond distances ranging from 1.86–1.92 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 1.91–2.47 Å. In the third 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 1.92–2.41 Å. In the fourth 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 1.88–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with two equivalent LiF4 tetrahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Li–F bond distances ranging from 2.01–2.10 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 two equivalent LiF4 tetrahedra and edges with two equivalent LiF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.91–1.93 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one LiF6 octahedra and corners with three equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cu–F bond distances ranging from 1.90–1.94 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom. 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 to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu tetrahedra. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cu3+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu2F7 by Materials Project

LiCu2F7 crystallizes in the monoclinic P2_1/c 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 1.93–2.50 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.84–2.37 Å. In the second Cu3+ site, Cu3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.79–2.50 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Cu3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cu3+ atoms. 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 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Cu3+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu2F7 by Materials Project

LiCu2F7 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 trigonal planar geometry to three F1- atoms. There is two shorter (1.83 Å) and one longer (1.85 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–1.87 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 39–48°. There are a spread of Cu–F bond distances ranging from 1.85–2.03 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 40–48°. There are a spread of Cu–F bond distances ranging from 1.87–2.02 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 39–45°. There are a spread of Cu–F bond distances ranging from 1.82–2.02 Å. 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 40–45°. There are a spread of Cu–F bond distances ranging from 1.84–2.00 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Cu3+ atoms. 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 bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Cu3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Cu3+ atoms. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Cu3+ atoms. 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 distorted trigonal planar geometry to one Li1+ and two Cu3+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5CuF6 by Materials Project

Li5CuF6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are nine 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 seven LiF6 octahedra, edges with two equivalent CuF6 octahedra, edges with seven LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 6–51°. There are a spread of Li–F bond distances ranging from 2.01–2.21 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with seven LiF6 octahedra, edges with two equivalent CuF6 octahedra, edges with seven LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 7–51°. There are a spread of Li–F bond distances ranging from 2.00–2.17 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with eight LiF6 octahedra, an edgeedge with one CuF6 octahedra, edges with eight LiF6 octahedra, and a faceface with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 2–51°. There are a spread of Li–F bond distances ranging from 1.99–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two CuF6 octahedra, corners with seven LiF6 octahedra, edges with two equivalent CuF6 octahedra, edges with seven LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 3–50°. There are a spread of Li–F bond distances ranging from 1.97–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two CuF6 octahedra, corners with seven LiF6 octahedra, edges with two equivalent CuF6 octahedra, edges with seven LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 3–50°. There are a spread of Li–F bond distances ranging from 1.99–2.13 Å. In the sixth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with ten LiF6 octahedra, edges with two equivalent CuF6 octahedra, edges with four LiF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Li–F bond distances ranging from 2.01–2.15 Å. In the seventh Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with ten LiF6 octahedra, edges with two equivalent CuF6 octahedra, edges with four LiF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Li–F bond distances ranging from 2.01–2.14 Å. In the eighth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent CuF6 octahedra, corners with eight LiF6 octahedra, an edgeedge with one CuF6 octahedra, edges with five LiF6 octahedra, and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Li–F bond distances ranging from 2.01–2.11 Å. In the ninth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with twelve LiF6 octahedra, edges with six LiF6 octahedra, and faces with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Li–F bond distances ranging from 2.07–2.18 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with twelve LiF6 octahedra, edges with six LiF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cu–F bond distances ranging from 2.21–2.28 Å. In the second Cu1+ site, Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with nine LiF6 octahedra, edges with nine LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 2–51°. There are a spread of Cu–F bond distances ranging from 2.18–2.28 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to five Li1+ and one Cu1+ atom. In the second F1- site, F1- is bonded to five Li1+ and one Cu1+ atom to form edge-sharing FLi5Cu octahedra. In the third F1- site, F1- is bonded to five Li1+ and one Cu1+ atom to form edge-sharing FLi5Cu octahedra. In the fourth F1- site, F1- is bonded to five Li1+ and one Cu1+ atom to form edge-sharing FLi5Cu octahedra. In the fifth F1- site, F1- is bonded in a 6-coordinate geometry to five Li1+ and one Cu1+ atom. In the sixth F1- site, F1- is bonded in a 6-coordinate geometry to five Li1+ and one Cu1+ atom. In the seventh F1- site, F1- is bonded in a 6-coordinate geometry to five Li1+ and one Cu1+ atom. In the eighth F1- site, F1- is bonded in a 6-coordinate geometry to five Li1+ and one Cu1+ atom. In the ninth F1- site, F1- is bonded in a 6-coordinate geometry to five Li1+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cu4F15 by Materials Project

Li3Cu4F15 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are six 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 1.92–2.62 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 2.02–2.37 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.20 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.19 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are one shorter (1.88 Å) and two longer (2.19 Å) Li–F bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 2.01–2.21 Å. There are eight 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 2–32°. There are a spread of Cu–F bond distances ranging from 1.84–1.90 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 1–40°. There are a spread of Cu–F bond distances ranging from 1.88–1.92 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 3–37°. There are a spread of Cu–F bond distances ranging from 1.85–1.92 Å. 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 6–37°. There are a spread of Cu–F bond distances ranging from 1.87–1.95 Å. In the fifth Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Cu–F bond distances ranging from 1.86–1.95 Å. In the sixth Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of Cu–F bond distances ranging from 1.81–1.92 Å. In the seventh Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Cu–F bond distances ranging from 1.87–1.92 Å. In the eighth Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 3–40°. There are a spread of Cu–F bond distances ranging from 1.86–1.97 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a linear 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 in a T-shaped geometry to one Li1+ and two equivalent Cu3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Cu3+ atom. 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 bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the tenth F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Cu3+ atom. In the eleventh F1- site, F1- is bonded in a 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 3-coordinate geometry to two Li1+ and one Cu3+ atom. In the fourteenth F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms. In the fifteenth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu tetrahedra. In the sixteenth F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms. In the seventeenth F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the twentieth 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 twenty-first F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the twenty-second F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu tetrahedra. In the twenty-third F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu tetrahedra. In the twenty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a single-bond geometry to one Cu3+ atom. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and one Cu3+ atom. In the twenty-seventh F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms. In the twenty-eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Cu3+ atom. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu3F11 by Materials Project

Li2Cu3F11 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.87 Å) and one longer (2.10 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (1.96 Å) and two longer (2.22 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are two shorter (1.95 Å) and two longer (2.20 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There are two shorter (1.86 Å) and one longer (2.14 Å) Li–F bond lengths. There are three 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 36–44°. There are a spread of Cu–F bond distances ranging from 1.85–2.00 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 34–36°. There are a spread of Cu–F bond distances ranging from 1.81–1.94 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 34–45°. There are a spread of Cu–F bond distances ranging from 1.85–2.01 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent 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 bent 150 degrees geometry to two Cu3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu3+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu3+ atoms. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cu3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar 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 Li4Cu5F17 by Materials Project

Li4Cu5F17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Li–F bond distances ranging from 1.90–2.02 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 a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Li–F bond distances ranging from 1.86–1.99 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with six CuF6 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Li–F bond distances ranging from 1.92–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six CuF6 octahedra, a cornercorner with one LiF4 tetrahedra, and a cornercorner with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Li–F bond distances ranging from 1.87–1.97 Å. There are five inequivalent Cu+2.60+ sites. In the first Cu+2.60+ site, Cu+2.60+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with five LiF4 tetrahedra, a cornercorner with one LiF4 trigonal pyramid, and edges with two CuF6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Cu–F bond distances ranging from 1.86–2.01 Å. In the second Cu+2.60+ site, Cu+2.60+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with three LiF4 tetrahedra, corners with three equivalent LiF4 trigonal pyramids, and edges with two CuF6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Cu–F bond distances ranging from 1.88–2.04 Å. In the third Cu+2.60+ site, Cu+2.60+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuF6 octahedra, a cornercorner with one LiF4 tetrahedra, corners with three LiF4 trigonal pyramids, and edges with three CuF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cu–F bond distances ranging from 1.85–2.06 Å. In the fourth Cu+2.60+ site, Cu+2.60+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with two LiF4 tetrahedra, corners with two LiF4 trigonal pyramids, and edges with three CuF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cu–F bond distances ranging from 1.84–2.14 Å. In the fifth Cu+2.60+ site, Cu+2.60+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two CuF6 octahedra, corners with three equivalent LiF4 trigonal pyramids, and edges with three CuF6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Cu–F bond distances ranging from 1.83–2.21 Å. There are seventeen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu+2.60+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu+2.60+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.60+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu+2.60+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.60+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu+2.60+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu+2.60+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.60+ atoms. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu+2.60+ atom. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.60+ atoms. In the eleventh F1- site, F1- is bonded in a T-shaped geometry to three Cu+2.60+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.60+ atoms. In the thirteenth F1- site, F1- is bonded in a T-shaped geometry to three Cu+2.60+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.60+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted T-shaped geometry to three Cu+2.60+ atoms. In the sixteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu+2.60+ atom. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu3F10 by Materials Project

LiCu3F10 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted water-like geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.89 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 two equivalent CuF6 octahedra and corners with four CuF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There is four shorter (1.84 Å) and two longer (1.91 Å) Cu–F bond length. In the second Cu3+ site, Cu3+ is bonded to seven F1- atoms to form distorted CuF7 pentagonal bipyramids that share corners with two equivalent CuF6 octahedra, corners with three equivalent CuF7 pentagonal bipyramids, and an edgeedge with one CuF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of Cu–F bond distances ranging from 1.87–2.42 Å. In the third Cu3+ site, Cu3+ is bonded to seven F1- atoms to form distorted CuF7 pentagonal bipyramids that share corners with two equivalent CuF6 octahedra, corners with three equivalent CuF7 pentagonal bipyramids, and an edgeedge with one CuF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of Cu–F bond distances ranging from 1.87–2.42 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Cu3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Cu3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Cu3F14 by Materials Project

Li5Cu3F14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Li–F bond lengths are 2.49 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging from 2.02–2.57 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 octahedral tilt angles are 45°. All Cu–F bond lengths are 1.87 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.90 Å) and four longer (1.93 Å) Cu–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent 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 in a 2-coordinate geometry to two equivalent Li1+ and two Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuF6 by Materials Project

Li3CuF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There is three shorter (1.98 Å) and one longer (1.99 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six CuF6 octahedra and faces with two LiF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are two shorter (2.01 Å) and four longer (2.02 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded to twelve F1- atoms to form LiF12 cuboctahedra that share faces with four LiF6 octahedra and faces with four CuF6 octahedra. There are three shorter (2.62 Å) and nine longer (2.63 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–1.99 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six CuF6 octahedra and faces with two LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.01 Å) and four longer (2.02 Å) Li–F bond lengths. In the sixth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six CuF6 octahedra and faces with two LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. There are one shorter (2.01 Å) and five longer (2.02 Å) Li–F bond lengths. In the seventh Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–1.99 Å. In the eighth Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There is one shorter (1.97 Å) and three longer (1.98 Å) Li–F bond length. In the ninth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six CuF6 octahedra and faces with two LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Li–F bond distances ranging from 2.01–2.03 Å. In the tenth Li1+ site, Li1+ is bonded to twelve F1- atoms to form LiF12 cuboctahedra that share faces with four LiF6 octahedra and faces with four CuF6 octahedra. There are four shorter (2.62 Å) and eight longer (2.63 Å) Li–F bond lengths. In the eleventh Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–1.99 Å. In the twelfth Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–1.99 Å. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six LiF6 octahedra and faces with two LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. All Cu–F bond lengths are 1.92 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six LiF6 octahedra and faces with two LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. All Cu–F bond lengths are 1.92 Å. In the third Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six LiF6 octahedra and faces with two LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. All Cu–F bond lengths are 1.92 Å. In the fourth Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six LiF6 octahedra and faces with two LiF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–39°. All Cu–F bond lengths are 1.92 Å. There are twenty-four 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 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the nineteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the twentieth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the twenty-third F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the twenty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuF3 by Materials Project

LiCuF3 crystallizes in the monoclinic Cm 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 1.92–2.51 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight CuF6 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Li–F bond distances ranging from 1.88–2.18 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 and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Li–F bond distances ranging from 2.02–2.66 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 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 43–56°. There are a spread of Cu–F bond distances ranging from 1.92–2.16 Å. In the second Cu2+ site, Cu2+ 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 43–56°. There are a spread of Cu–F bond distances ranging from 1.94–2.14 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted 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 33–56°. There are a spread of Cu–F bond distances ranging from 1.88–2.42 Å. In the fourth Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted 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 35–56°. There are a spread of Cu–F bond distances ranging from 1.88–2.45 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and two Cu2+ atoms to form a mixture of distorted edge and corner-sharing FLi3Cu2 trigonal bipyramids. 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 3-coordinate geometry to one Li1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Cu2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu2+ atoms. In the eighth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Cu2+ atoms. In the ninth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu3F10 by Materials Project

LiCu3F10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded in a T-shaped geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.84–2.00 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form distorted corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of Cu–F bond distances ranging from 1.82–2.40 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 2–36°. There are a spread of Cu–F bond distances ranging from 1.84–1.96 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 5–47°. There are a spread of Cu–F bond distances ranging from 1.78–2.00 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to 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 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to 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 a linear geometry to two equivalent Cu3+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗