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DOE OSTI2020

Materials Data on Li2Cu2F5 by Materials Project

Li2Cu2F5 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 to six F1- atoms to form distorted LiF6 octahedra that share corners with five equivalent LiF6 octahedra, corners with three CuF5 trigonal bipyramids, edges with two equivalent LiF6 octahedra, and edges with four CuF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–59°. There are a spread of Li–F bond distances ranging from 1.98–2.36 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with five equivalent LiF6 octahedra, corners with three CuF5 trigonal bipyramids, edges with two equivalent LiF6 octahedra, and edges with four CuF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–59°. There are a spread of Li–F bond distances ranging from 1.97–2.36 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to five F1- atoms to form distorted CuF5 trigonal bipyramids that share corners with three LiF6 octahedra, corners with four CuF5 trigonal bipyramids, edges with four LiF6 octahedra, and edges with two equivalent CuF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Cu–F bond distances ranging from 1.94–2.26 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to five F1- atoms to form distorted CuF5 trigonal bipyramids that share corners with three LiF6 octahedra, corners with four CuF5 trigonal bipyramids, edges with four LiF6 octahedra, and edges with two equivalent CuF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Cu–F bond distances ranging from 1.94–2.30 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two Cu+1.50+ atoms to form FLi2Cu2 tetrahedra that share corners with two equivalent FLi2Cu4 octahedra, corners with eight FLi2Cu2 tetrahedra, edges with two equivalent FLi2Cu4 octahedra, and edges with two FLi3Cu tetrahedra. The corner-sharing octahedra tilt angles range from 35–57°. In the second F1- site, F1- is bonded to three Li1+ and one Cu+1.50+ atom to form FLi3Cu tetrahedra that share a cornercorner with one FLi2Cu4 octahedra, corners with twelve FLi2Cu2 tetrahedra, edges with two equivalent FLi2Cu4 octahedra, and an edgeedge with one FLi2Cu2 tetrahedra. The corner-sharing octahedral tilt angles are 16°. In the third F1- site, F1- is bonded to two Li1+ and four Cu+1.50+ atoms to form FLi2Cu4 octahedra that share corners with six FLi2Cu2 tetrahedra, edges with two equivalent FLi2Cu4 octahedra, and edges with eight FLi2Cu2 tetrahedra. In the fourth F1- site, F1- is bonded to three Li1+ and one Cu+1.50+ atom to form FLi3Cu tetrahedra that share a cornercorner with one FLi2Cu4 octahedra, corners with twelve FLi2Cu2 tetrahedra, edges with two equivalent FLi2Cu4 octahedra, and an edgeedge with one FLi2Cu2 tetrahedra. The corner-sharing octahedral tilt angles are 15°. In the fifth F1- site, F1- is bonded to two equivalent Li1+ and two Cu+1.50+ atoms to form FLi2Cu2 tetrahedra that share corners with two equivalent FLi2Cu4 octahedra, corners with eight FLi3Cu tetrahedra, edges with two equivalent FLi2Cu4 octahedra, and edges with two FLi2Cu2 tetrahedra. The corner-sharing octahedra tilt angles range from 37–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu3F7 by Materials Project

Li2Cu3F7 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent LiF4 tetrahedra and corners with four equivalent CuF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.82–1.97 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.99 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five F1- atoms to form distorted CuF5 trigonal bipyramids that share corners with four equivalent LiF4 tetrahedra, corners with two equivalent CuF5 trigonal bipyramids, and edges with three equivalent CuF5 trigonal bipyramids. There are a spread of Cu–F bond distances ranging from 1.98–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a square co-planar geometry to four equivalent Cu+1.67+ atoms. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two equivalent Cu+1.67+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+1.67+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu+1.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuF3 by Materials Project

LiCuF3 is Ilmenite-like structured and crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent CuF6 octahedra, edges with three equivalent CuF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Li–F bond distances ranging from 1.92–2.09 Å. Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with six equivalent LiF6 octahedra, corners with six equivalent CuF6 octahedra, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. 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 4-coordinate geometry to two equivalent Li1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cu2F8 by Materials Project

Li3Cu2F8 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 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.60 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 and edges with four equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–F bond distances ranging from 2.02–2.10 Å. Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two equivalent CuF6 octahedra, an edgeedge with one CuF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Cu–F bond distances ranging from 1.89–2.08 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 Cu+2.50+ atom. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Cu+2.50+ atom. In the third F1- site, F1- is bonded to two Li1+ and two equivalent Cu+2.50+ atoms to form a mixture of edge and corner-sharing FLi2Cu2 trigonal pyramids. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Cu+2.50+ 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. there are two 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 1.88–2.44 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 1.92–2.44 Å. Cu2+ is bonded in a distorted square co-planar geometry to five F1- atoms. There are a spread of Cu–F bond distances ranging from 1.89–2.57 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded to three Li1+ and one Cu2+ atom to form corner-sharing FLi3Cu tetrahedra. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu2F5 by Materials Project

Li2Cu2F5 is beta indium sulfide-derived structured and 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 to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.96–2.12 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.98–2.24 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Cu–F bond distances ranging from 1.85–2.44 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a T-shaped geometry to three F1- atoms. There are a spread of Cu–F bond distances ranging from 1.84–2.01 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to three equivalent Li1+ and one Cu+1.50+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Cu+1.50+ atom to form corner-sharing FLi3Cu trigonal pyramids. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Cu+1.50+ atom. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cu+1.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu2F7 by Materials Project

Li2Cu2F7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with two equivalent CuF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–F bond distances ranging from 1.96–2.05 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three F1- atoms. There is two shorter (1.85 Å) and one longer (1.86 Å) Li–F bond length. 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 corners with two equivalent CuF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cu–F bond distances ranging from 1.87–2.06 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with two equivalent LiF5 square pyramids, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cu–F bond distances ranging from 1.87–2.10 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu+2.50+ atom. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Cu+2.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Cu+2.50+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu+2.50+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.50+ atoms. In the seventh F1- site, F1- is bonded in a water-like geometry to two equivalent Cu+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu2F5 by Materials Project

Li2Cu2F5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Li2Cu2F5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 trigonal bipyramids that share corners with four equivalent LiF5 square pyramids, an edgeedge with one LiF5 square pyramid, and edges with four equivalent LiF6 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.99–2.74 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with four equivalent LiF6 trigonal bipyramids, edges with two equivalent LiF5 square pyramids, and an edgeedge with one LiF6 trigonal bipyramid. There are three shorter (1.95 Å) and two longer (2.07 Å) Li–F bond lengths. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.86–2.66 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.96 Å) and two longer (2.00 Å) Cu–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and three equivalent Cu+1.50+ atoms. In the second F1- site, F1- is bonded to five Li1+ atoms to form distorted edge-sharing FLi5 square pyramids. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one Cu+1.50+ atom. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to one Li1+ and four Cu+1.50+ atoms. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two equivalent Cu+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuF5 by Materials Project

Li2CuF5 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 six F1- atoms to form distorted LiF6 octahedra that share corners with three equivalent CuF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Li–F bond distances ranging from 1.92–2.28 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 1.88–2.39 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 CuF6 octahedra and edges with four equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.92 Å) and four longer (1.94 Å) Cu–F bond length. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with six equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Cu–F bond distances ranging from 1.80–2.39 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu3+ atoms. In the fifth 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 Li2CuF5 by Materials Project

Li2CuF5 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 five F1- atoms to form LiF5 square pyramids that share corners with four CuF6 octahedra, corners with two equivalent LiF5 square pyramids, and edges with three LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Li–F bond distances ranging from 1.96–2.12 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with four CuF6 octahedra, corners with two equivalent LiF5 square pyramids, and edges with three LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Li–F bond distances ranging from 1.96–2.14 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with four CuF6 octahedra, corners with two equivalent LiF5 square pyramids, and edges with three LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Li–F bond distances ranging from 1.95–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with four CuF6 octahedra, corners with two equivalent LiF5 square pyramids, and edges with three LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Li–F bond distances ranging from 1.96–2.15 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 eight LiF5 square pyramids and edges with two equivalent CuF6 octahedra. There is two shorter (1.89 Å) and four longer (1.95 Å) Cu–F bond length. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight LiF5 square pyramids and edges with two equivalent CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.89–1.96 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a square co-planar geometry to four Li1+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu3+ atoms. In the sixth F1- site, F1- is bonded in a square co-planar geometry to four Li1+ 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 distorted trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom. In the tenth 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 Li2Cu5F12 by Materials Project

Li2Cu5F12 crystallizes in the monoclinic P2/c 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 eight equivalent CuF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with two equivalent LiF4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Li–F bond distances ranging from 1.95–2.31 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with four CuF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There is two shorter (1.87 Å) and two longer (1.91 Å) Li–F bond length. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are four shorter (1.96 Å) and two longer (2.30 Å) Cu–F bond lengths. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuF6 octahedra, a cornercorner with one LiF4 trigonal pyramid, an edgeedge with one LiF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Cu–F bond distances ranging from 1.92–2.35 Å. In the third 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, a cornercorner with one LiF4 trigonal pyramid, edges with two CuF6 octahedra, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cu–F bond distances ranging from 1.95–2.40 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the third F1- site, F1- is bonded to two Li1+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Cu2 trigonal pyramids. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms.

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 Li2CuF5 by Materials Project

Li2CuF5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 1.96–2.21 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 1.89–2.19 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 1.90–2.19 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are three shorter (1.97 Å) and one longer (2.20 Å) Li–F bond lengths. 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 0°. There are a spread of Cu–F bond distances ranging from 1.85–1.93 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 0°. There are a spread of Cu–F bond distances ranging from 1.84–1.93 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the 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 fourth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu3+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two 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 tetrahedra. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu2F5 by Materials Project

LiCu2F5 crystallizes in the tetragonal P4_2/nbc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent F1- atoms. All Li–F bond lengths are 1.88 Å. In the second Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.16 Å) and four longer (2.48 Å) Li–F bond lengths. Cu2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Cu–F bond distances ranging from 1.84–1.94 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuF5 by Materials Project

Li2CuF5 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 to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with three CuF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Li–F bond distances ranging from 1.92–2.34 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 1.87–2.33 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 LiF6 octahedra, corners with two equivalent CuF6 octahedra, and edges with four equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Cu–F bond distances ranging from 1.90–1.99 Å. In the second 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 equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Cu–F bond distances ranging from 1.79–2.34 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent 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 1-coordinate geometry to two Li1+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu3+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu2F6 by Materials Project

LiCu2F6 is Hydrophilite-derived structured and 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 eight CuF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Li–F bond distances ranging from 1.98–2.15 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 corners with two equivalent LiF6 octahedra, corners with six CuF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cu–F bond distances ranging from 1.95–2.04 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with six equivalent LiF6 octahedra, and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Cu–F bond distances ranging from 1.88–2.04 Å. There are six 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 Cu+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu+2.50+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.50+ atoms. 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 distorted trigonal planar geometry to three Cu+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu2F7 by Materials Project

Li2Cu2F7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li1+ is bonded to eight F1- atoms to form distorted LiF8 hexagonal bipyramids that share edges with six equivalent LiF8 hexagonal bipyramids and edges with six equivalent CuF6 octahedra. There are two shorter (2.17 Å) and six longer (2.47 Å) Li–F bond lengths. Cu+2.50+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and edges with six equivalent LiF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Cu–F bond lengths are 1.94 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Cu+2.50+ atoms. In the second F1- site, F1- is bonded to four equivalent Li1+ atoms to form corner-sharing FLi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu2F7 by Materials Project

Li2Cu2F7 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 in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 2.00–2.09 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 1.97–2.56 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 1.97–2.56 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 2.00–2.08 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 14–34°. There are a spread of Cu–F bond distances ranging from 1.91–1.99 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 16–29°. There are a spread of Cu–F bond distances ranging from 1.89–2.02 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 16–29°. There are a spread of Cu–F bond distances ranging from 1.89–2.02 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 14–34°. There are a spread of Cu–F bond distances ranging from 1.91–1.99 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu+2.50+ atoms. In the second F1- site, F1- is bonded to two equivalent Li1+ and two Cu+2.50+ atoms to form distorted FLi2Cu2 trigonal pyramids that share a cornercorner with one FLi3Cu tetrahedra and corners with three FLi2Cu2 trigonal pyramids. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu+2.50+ atoms. In the fourth F1- site, F1- is bonded to three Li1+ and one Cu+2.50+ atom to form distorted FLi3Cu trigonal pyramids that share corners with two equivalent FLi3Cu tetrahedra, corners with seven FLi2Cu2 trigonal pyramids, and edges with four FLi3Cu tetrahedra. In the fifth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Cu+2.50+ atoms. In the sixth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Cu+2.50+ atoms. In the seventh F1- site, F1- is bonded to three Li1+ and one Cu+2.50+ atom to form distorted FLi3Cu tetrahedra that share corners with six FLi3Cu tetrahedra, corners with three FLi2Cu2 trigonal pyramids, and edges with four FLi3Cu trigonal pyramids. In the eighth F1- site, F1- is bonded to three Li1+ and one Cu+2.50+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu tetrahedra. In the ninth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Cu+2.50+ atoms. In the tenth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Cu+2.50+ atoms. In the eleventh F1- site, F1- is bonded to three Li1+ and one Cu+2.50+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids. In the twelfth F1- site, F1- is bonded to two equivalent Li1+ and two Cu+2.50+ atoms to form distorted corner-sharing FLi2Cu2 trigonal pyramids. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu+2.50+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu+2.50+ atoms.

36 MATERIALS SCIENCE↗