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All sourcesNASA NTRSDOE OSTI
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 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 Li2Cu3F8 by Materials Project

Li2Cu3F8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.16 Å. In the second Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.12 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cu–F bond distances ranging from 1.85–2.23 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Cu–F bond distances ranging from 1.86–2.02 Å. In the third Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cu–F bond distances ranging from 1.85–2.20 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu2+ atom. In the fifth F1- site, F1- is bonded to one Li1+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing FLiCu3 trigonal pyramids. In the sixth F1- site, F1- is bonded to one Li1+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing FLiCu3 trigonal pyramids. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu2+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu3F8 by Materials Project

Li2Cu3F8 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with nine equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There is one shorter (1.93 Å) and three longer (1.94 Å) Li–F bond length. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with four equivalent CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.98–2.16 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗