DOI: 10.17188/1291353
title: Materials Data on LiCu3F10 by Materials Project

description: 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.