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DOE OSTI2020

Materials Data on Li6CuF8 by Materials Project

Li6CuF8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with eight equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Li–F bond lengths are 2.07 Å. Cu2+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share edges with twelve equivalent LiF6 octahedra. All Cu–F bond lengths are 2.02 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to six equivalent Li1+ atoms to form FLi6 octahedra that share corners with six equivalent FLi6 octahedra and edges with twelve equivalent FLi4Cu square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second F1- site, F1- is bonded to four equivalent Li1+ and one Cu2+ atom to form FLi4Cu square pyramids that share corners with nine equivalent FLi4Cu square pyramids, edges with four equivalent FLi6 octahedra, and edges with four equivalent FLi4Cu square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu7F16 by Materials Project

Li2Cu7F16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.70 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cu–F bond distances ranging from 1.91–2.54 Å. In the second Cu2+ site, Cu2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cu–F bond distances ranging from 1.92–2.59 Å. In the third Cu2+ site, Cu2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cu–F bond distances ranging from 1.92–2.58 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.95–2.14 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Cu2+ atoms to form distorted corner-sharing FLiCu3 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two Cu2+ atoms. In the eighth F1- site, F1- is bonded to one Li1+ and three Cu2+ atoms to form distorted corner-sharing FLiCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuF4 by Materials Project

Li2CuF4 crystallizes in the monoclinic Pc 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 trigonal bipyramids that share corners with three equivalent CuF6 octahedra, corners with two equivalent LiF5 trigonal bipyramids, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Li–F bond distances ranging from 1.93–2.10 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.64 Å. Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four equivalent CuF6 octahedra, corners with three equivalent LiF5 trigonal bipyramids, and edges with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Cu–F bond distances ranging from 1.92–2.45 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Cu2+ atom to form distorted corner-sharing FLi3Cu trigonal pyramids. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded to three Li1+ and one Cu2+ atom to form distorted corner-sharing FLi3Cu trigonal pyramids. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cu2F8 by Materials Project

Li3Cu2F8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 1.89–2.34 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 1.90–2.29 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 1.92–2.42 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 edge-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.90–2.00 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form edge-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.88–2.31 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two Cu+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped 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 Li1+ and one Cu+2.50+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu+2.50+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one Cu+2.50+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cu+2.50+ atom. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Cu+2.50+ atoms. In the eighth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Cu+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5CuF8 by Materials Project

Li5CuF8 is Spinel-like structured and crystallizes in the trigonal R-3m 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 three equivalent CuF6 octahedra and corners with nine equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is one shorter (1.85 Å) and three longer (1.96 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 equivalent LiF4 tetrahedra, edges with two equivalent CuF6 octahedra, and edges with four equivalent LiF6 octahedra. There are two shorter (1.95 Å) and four longer (2.10 Å) Li–F bond lengths. Cu3+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with six equivalent LiF6 octahedra. 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 rectangular see-saw-like geometry to three Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded to four Li1+ atoms to form distorted corner-sharing FLi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuF4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6CuF8 by Materials Project

Li6CuF8 crystallizes in the monoclinic C2/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 1.80–2.02 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share edges with two equivalent CuF6 octahedra and edges with six LiF6 octahedra. There are two shorter (1.91 Å) and four longer (2.13 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent CuF6 octahedra and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (1.95 Å) and four longer (2.17 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share edges with two equivalent CuF6 octahedra and edges with six LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.90–2.19 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (1.97 Å) and two longer (2.38 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four Li1+ and one Cu2+ atom to form distorted FLi4Cu square pyramids that share corners with five equivalent FLi4Cu square pyramids, corners with three equivalent FLi4 tetrahedra, a cornercorner with one FLi4Cu trigonal bipyramid, edges with three equivalent FLi4Cu square pyramids, an edgeedge with one FLi4 tetrahedra, and edges with three equivalent FLi4Cu trigonal bipyramids. In the second F1- site, F1- is bonded to four Li1+ atoms to form FLi4 tetrahedra that share corners with six equivalent FLi4Cu square pyramids, corners with three equivalent FLi4 tetrahedra, corners with three equivalent FLi4Cu trigonal bipyramids, edges with two equivalent FLi4Cu square pyramids, and an edgeedge with one FLi4Cu trigonal bipyramid. In the third F1- site, F1- is bonded to four Li1+ and one Cu2+ atom to form distorted FLi4Cu trigonal bipyramids that share corners with two equivalent FLi4Cu square pyramids, corners with three equivalent FLi4 tetrahedra, corners with four equivalent FLi4Cu trigonal bipyramids, edges with six equivalent FLi4Cu square pyramids, and an edgeedge with one FLi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuF4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu3F8 by Materials Project

Li2Cu3F8 crystallizes in the triclinic P-1 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 1.94–2.58 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form edge-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.90–2.35 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form edge-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.91–2.28 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form edge-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.91–2.29 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded to two equivalent Li1+ and two Cu2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Cu2 tetrahedra. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu2F5 by Materials Project

Li2Cu2F5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three equivalent LiF4 tetrahedra, corners with four equivalent CuF5 trigonal bipyramids, and edges with two equivalent CuF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–1.97 Å. Cu+1.50+ is bonded to five F1- atoms to form CuF5 trigonal bipyramids that share corners with four equivalent LiF4 tetrahedra, corners with five equivalent CuF5 trigonal bipyramids, and edges with two equivalent LiF4 tetrahedra. There are a spread of Cu–F bond distances ranging from 2.00–2.19 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Cu+1.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+1.50+ atoms. In the third F1- site, F1- is bonded in a distorted tetrahedral geometry to two equivalent Li1+ and two equivalent Cu+1.50+ atoms. In the fourth F1- site, F1- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Cu+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuF3 by Materials Project

LiCuF3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.89–2.03 Å. Cu2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cu–F bond distances ranging from 1.89–2.22 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuF4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu3F8 by Materials Project

Li2Cu3F8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with six CuF6 octahedra, corners with three equivalent LiF4 tetrahedra, and edges with three CuF6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Li–F bond distances ranging from 1.98–2.25 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent LiF6 octahedra and corners with nine CuF6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Li–F bond distances ranging from 1.94–1.98 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with three equivalent LiF4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with four CuF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Cu–F bond distances ranging from 1.89–2.18 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with three equivalent LiF4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with four CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Cu–F bond distances ranging from 1.91–2.15 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with three equivalent LiF4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with four CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Cu–F bond distances ranging from 1.92–2.24 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded to two Li1+ and two Cu2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Cu2 trigonal pyramids. In the third F1- site, F1- is bonded to two Li1+ and two 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 distorted rectangular see-saw-like geometry to one Li1+ and three Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu2+ atoms. In the seventh F1- site, F1- is bonded to two Li1+ and two Cu2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Cu2 trigonal pyramids. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cu4F9 by Materials Project

Li3Cu4F9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 1.92–2.41 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 1.91–2.49 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.58 Å. There are four inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with three equivalent CuF6 octahedra, corners with three equivalent CuF5 trigonal bipyramids, and an edgeedge with one CuF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Cu–F bond distances ranging from 1.97–2.46 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 equivalent CuF6 octahedra, corners with two equivalent CuF5 trigonal bipyramids, an edgeedge with one CuF6 octahedra, and an edgeedge with one CuF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cu–F bond distances ranging from 1.95–2.31 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded to five F1- atoms to form distorted CuF5 trigonal bipyramids that share corners with three equivalent CuF6 octahedra, corners with two equivalent CuF5 trigonal bipyramids, an edgeedge with one CuF6 octahedra, and an edgeedge with one CuF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Cu–F bond distances ranging from 1.99–2.22 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with three equivalent CuF6 octahedra, corners with three equivalent CuF5 trigonal bipyramids, and an edgeedge with one CuF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Cu–F bond distances ranging from 1.98–2.34 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two Cu+1.50+ atoms to form a mixture of distorted edge and corner-sharing FLi2Cu2 trigonal pyramids. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Cu+1.50+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Cu+1.50+ atoms. 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 to two Li1+ and two Cu+1.50+ atoms to form a mixture of edge and corner-sharing FLi2Cu2 trigonal pyramids. In the sixth F1- site, F1- is bonded in a 5-coordinate geometry to two Li1+ and three Cu+1.50+ atoms. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Cu+1.50+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Cu+1.50+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Cu+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu2F5 by Materials Project

LiCu2F5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.44 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.89 Å) and two longer (1.91 Å) Cu–F bond length. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four shorter (1.91 Å) and two longer (2.41 Å) Cu–F bond lengths. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.89 Å) and two longer (1.91 Å) Cu–F bond length. In the fourth Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four shorter (1.91 Å) and two longer (2.42 Å) Cu–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a 2-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 2-coordinate geometry to one Li1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuF4 by Materials Project

Li2CuF4 is Ilmenite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form edge-sharing LiF6 octahedra. There are two shorter (2.00 Å) and four longer (2.07 Å) Li–F bond lengths. Cu2+ is bonded in a 4-coordinate geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.95 Å. F1- is bonded to three equivalent Li1+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuF3 by Materials Project

LiCuF3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form distorted LiF6 octahedra that share corners with three equivalent CuF6 octahedra, corners with six equivalent LiF6 octahedra, edges with three equivalent CuF6 octahedra, and a faceface with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are three shorter (1.97 Å) and three longer (2.23 Å) Li–F bond lengths. Cu2+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with six equivalent CuF6 octahedra, edges with three equivalent LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are three shorter (2.02 Å) and three longer (2.05 Å) Cu–F bond lengths. F1- is bonded to two equivalent Li1+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Cu2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cu3F10 by Materials Project

Li4Cu3F10 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 in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–1.99 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 1.88–2.60 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five F1- atoms to form distorted corner-sharing CuF5 trigonal bipyramids. There are a spread of Cu–F bond distances ranging from 1.90–2.39 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.91 Å) and two longer (1.94 Å) Cu–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu2+ atom. In the fifth F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Cu2+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms.

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