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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3Cu2F8 by Materials Project

Li3Cu2F8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 1.89–2.34 Å. In the second 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 1.90–2.29 Å. In the third 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 1.92–2.42 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form edge-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.90–2.00 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form edge-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.88–2.31 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two Cu+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Cu+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cu+2.50+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu+2.50+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one Cu+2.50+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cu+2.50+ atom. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Cu+2.50+ atoms. In the eighth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Cu+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cu2F8 by Materials Project

Li3Cu2F8 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 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.60 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CuF6 octahedra and edges with four equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–F bond distances ranging from 2.02–2.10 Å. Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two equivalent CuF6 octahedra, an edgeedge with one CuF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Cu–F bond distances ranging from 1.89–2.08 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 Cu+2.50+ atom. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Cu+2.50+ atom. In the third F1- site, F1- is bonded to two Li1+ and two equivalent Cu+2.50+ atoms to form a mixture of edge and corner-sharing FLi2Cu2 trigonal pyramids. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Cu+2.50+ atoms.

36 MATERIALS SCIENCE↗