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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2CuF4 by Materials Project

Li2CuF4 crystallizes in the orthorhombic Cmmm 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 four equivalent LiF6 octahedra, and edges with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are two shorter (2.03 Å) and four longer (2.17 Å) Li–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share edges with two equivalent CuF6 octahedra and edges with eight equivalent LiF6 octahedra. There are two shorter (1.92 Å) and four longer (2.09 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Li1+ and one Cu2+ atom to form a mixture of corner and edge-sharing FLi4Cu square pyramids. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuF4 by Materials Project

Li2CuF4 crystallizes in the orthorhombic Cmce 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 four equivalent LiF6 octahedra, and edges with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–F bond distances ranging from 2.07–2.12 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent CuF6 octahedra and edges with eight equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.94–2.21 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Li1+ and one Cu2+ atom to form a mixture of edge and corner-sharing FLi4Cu square pyramids. In the second F1- site, F1- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Cu2+ atoms.

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 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 Li2CuF4 by Materials Project

Li2CuF4 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 1.95–2.68 Å. Cu2+ is bonded to six F1- atoms to form distorted edge-sharing CuF6 octahedra. 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 5-coordinate geometry to three equivalent Li1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded to three equivalent Li1+ and one Cu2+ atom to form corner-sharing FLi3Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuF4 by Materials Project

Li2CuF4 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.58 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.89 Å. F1- is bonded in a 3-coordinate geometry to three equivalent Li1+ and one Cu2+ 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 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↗