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All sourcesNASA NTRSDOE OSTI
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 Li2Cu2F5 by Materials Project

Li2Cu2F5 is beta indium sulfide-derived structured and 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 edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.99–2.27 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 1.98–2.10 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is two shorter (1.85 Å) and one longer (2.07 Å) Cu–F bond length. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Cu–F bond distances ranging from 1.85–1.98 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Cu+1.50+ atom to form corner-sharing FLi3Cu trigonal pyramids. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to three equivalent Li1+ and one Cu+1.50+ atom. 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 trigonal planar geometry to two equivalent Li1+ and one Cu+1.50+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu+1.50+ 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 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 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↗