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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiCu3F10 by Materials Project

LiCu3F10 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 in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.84–2.48 Å. In the second 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 1.92–2.03 Å. There are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuF6 octahedra, a cornercorner with one CuF5 square pyramid, a cornercorner with one CuF5 trigonal bipyramid, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cu–F bond distances ranging from 1.76–2.23 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two CuF6 octahedra and corners with three CuF5 square pyramids. The corner-sharing octahedra tilt angles range from 12–41°. There are a spread of Cu–F bond distances ranging from 1.75–2.28 Å. In the third Cu3+ site, Cu3+ is bonded to five F1- atoms to form distorted CuF5 trigonal bipyramids that share corners with three CuF6 octahedra and a cornercorner with one CuF5 square pyramid. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of Cu–F bond distances ranging from 1.79–2.20 Å. In the fourth Cu3+ site, Cu3+ is bonded to five F1- atoms to form CuF5 square pyramids that share corners with three CuF6 octahedra and a cornercorner with one CuF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Cu–F bond distances ranging from 1.79–2.27 Å. In the fifth Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with two equivalent CuF5 square pyramids, corners with two equivalent CuF5 trigonal bipyramids, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Cu–F bond distances ranging from 1.86–2.19 Å. In the sixth Cu3+ site, Cu3+ is bonded to five F1- atoms to form corner-sharing CuF5 square pyramids. The corner-sharing octahedra tilt angles range from 7–64°. There are a spread of Cu–F bond distances ranging from 1.83–1.93 Å. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cu3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to two Cu3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Cu3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one Cu3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the eighth F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Cu3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Cu3+ atoms. In the tenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the eleventh F1- site, F1- is bonded in a water-like geometry to two Cu3+ atoms. In the twelfth F1- site, F1- is bonded in a bent 120 degrees geometry to two Cu3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu3+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Cu3+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the nineteenth F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu3F10 by Materials Project

LiCu3F10 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted water-like geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.89 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four CuF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There is four shorter (1.84 Å) and two longer (1.91 Å) Cu–F bond length. In the second Cu3+ site, Cu3+ is bonded to seven F1- atoms to form distorted CuF7 pentagonal bipyramids that share corners with two equivalent CuF6 octahedra, corners with three equivalent CuF7 pentagonal bipyramids, and an edgeedge with one CuF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of Cu–F bond distances ranging from 1.87–2.42 Å. In the third Cu3+ site, Cu3+ is bonded to seven F1- atoms to form distorted CuF7 pentagonal bipyramids that share corners with two equivalent CuF6 octahedra, corners with three equivalent CuF7 pentagonal bipyramids, and an edgeedge with one CuF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of Cu–F bond distances ranging from 1.87–2.42 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Cu3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Cu3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu3F10 by Materials Project

LiCu3F10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded in a T-shaped geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.84–2.00 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form distorted corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of Cu–F bond distances ranging from 1.82–2.40 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 2–36°. There are a spread of Cu–F bond distances ranging from 1.84–1.96 Å. In the third Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 5–47°. There are a spread of Cu–F bond distances ranging from 1.78–2.00 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Cu3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗