DOI: 10.17188/1289244
title: Materials Data on Li3Cu4F9 by Materials Project

description: Li3Cu4F9 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 1.92–2.41 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 1.91–2.49 Å. In the third 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 1.91–2.58 Å. There are four inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with three equivalent CuF6 octahedra, corners with three equivalent CuF5 trigonal bipyramids, and an edgeedge with one CuF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Cu–F bond distances ranging from 1.97–2.46 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to five F1- atoms to form distorted CuF5 trigonal bipyramids that share corners with three equivalent CuF6 octahedra, corners with two equivalent CuF5 trigonal bipyramids, an edgeedge with one CuF6 octahedra, and an edgeedge with one CuF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cu–F bond distances ranging from 1.95–2.31 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded to five F1- atoms to form distorted CuF5 trigonal bipyramids that share corners with three equivalent CuF6 octahedra, corners with two equivalent CuF5 trigonal bipyramids, an edgeedge with one CuF6 octahedra, and an edgeedge with one CuF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Cu–F bond distances ranging from 1.99–2.22 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with three equivalent CuF6 octahedra, corners with three equivalent CuF5 trigonal bipyramids, and an edgeedge with one CuF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Cu–F bond distances ranging from 1.98–2.34 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two Cu+1.50+ atoms to form a mixture of distorted edge and corner-sharing FLi2Cu2 trigonal pyramids. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Cu+1.50+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Cu+1.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cu+1.50+ atoms. In the fifth F1- site, F1- is bonded to two Li1+ and two Cu+1.50+ atoms to form a mixture of edge and corner-sharing FLi2Cu2 trigonal pyramids. In the sixth F1- site, F1- is bonded in a 5-coordinate geometry to two Li1+ and three Cu+1.50+ atoms. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Cu+1.50+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Cu+1.50+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Cu+1.50+ atoms.