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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiCu2F5 by Materials Project

LiCu2F5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two LiCu2F5 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share edges with four equivalent CuF6 octahedra and edges with two equivalent LiF5 square pyramids. There are a spread of Li–F bond distances ranging from 2.02–2.42 Å. Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent CuF6 octahedra, edges with five equivalent CuF6 octahedra, and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Cu–F bond distances ranging from 1.86–2.54 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and four equivalent Cu2+ atoms to form distorted edge-sharing FLiCu4 square pyramids. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu2F5 by Materials Project

LiCu2F5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two CuF6 octahedra, and edges with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of Li–F bond distances ranging from 1.92–2.26 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 a cornercorner with one LiF6 octahedra, corners with three CuF6 octahedra, edges with three equivalent LiF6 octahedra, and edges with three equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of Cu–F bond distances ranging from 1.92–2.42 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with three CuF6 octahedra, edges with three equivalent LiF6 octahedra, and edges with three equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of Cu–F bond distances ranging from 1.93–2.43 Å. There are five 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 3-coordinate geometry to one Li1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded to one Li1+ and three equivalent Cu2+ atoms to form distorted FLiCu3 trigonal pyramids that share a cornercorner with one FLi2Cu2 tetrahedra, corners with three FLiCu3 trigonal pyramids, edges with two equivalent FLi2Cu2 tetrahedra, and edges with two equivalent FLiCu3 trigonal pyramids. In the fourth F1- site, F1- is bonded to one Li1+ and three equivalent Cu2+ atoms to form distorted FLiCu3 trigonal pyramids that share a cornercorner with one FLi2Cu2 tetrahedra, corners with three FLiCu3 trigonal pyramids, edges with two equivalent FLi2Cu2 tetrahedra, and edges with two equivalent FLiCu3 trigonal pyramids. In the fifth F1- site, F1- is bonded to two equivalent Li1+ and two Cu2+ atoms to form distorted FLi2Cu2 tetrahedra that share corners with two equivalent FLi2Cu2 tetrahedra, corners with two FLiCu3 trigonal pyramids, and edges with four FLiCu3 trigonal pyramids.

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 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↗