Materials Data on Li6Cu5F14 by Materials Project

Li6Cu5F14 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with two equivalent CuF6 pentagonal pyramids, corners with three LiF4 tetrahedra, and edges with two equivalent CuF6 pentagonal pyramids. There are a spread of Li–F bond distances ranging from 1.86–1.91 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one CuF6 pentagonal pyramid, corners with two LiF4 tetrahedra, a cornercorner with one CuF4 trigonal pyramid, and an edgeedge with one CuF6 pentagonal pyramid. There are a spread of Li–F bond distances ranging from 1.82–1.90 Å. In the third 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 1.85–1.93 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent CuF6 pentagonal pyramids, corners with three LiF4 tetrahedra, a cornercorner with one CuF4 trigonal pyramid, and an edgeedge with one CuF4 trigonal pyramid. There are a spread of Li–F bond distances ranging from 1.89–1.98 Å. There are three inequivalent Cu+1.60+ sites. In the first Cu+1.60+ site, Cu+1.60+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cu–F bond distances ranging from 1.98–2.56 Å. In the second Cu+1.60+ site, Cu+1.60+ is bonded to six F1- atoms to form distorted CuF6 pentagonal pyramids that share corners with three LiF4 tetrahedra, an edgeedge with one CuF6 pentagonal pyramid, and edges with two LiF4 tetrahedra. There are a spread of Cu–F bond distances ranging from 1.98–2.47 Å. In the third Cu+1.60+ site, Cu+1.60+ is bonded to four F1- atoms to form distorted CuF4 trigonal pyramids that share corners with three LiF4 tetrahedra and an edgeedge with one LiF4 tetrahedra. There are a spread of Cu–F bond distances ranging from 1.99–2.11 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two Cu+1.60+ atoms to form distorted corner-sharing FLi2Cu2 trigonal pyramids. In the second F1- site, F1- is bonded to two Li1+ and two Cu+1.60+ atoms to form distorted corner-sharing FLi2Cu2 tetrahedra. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Cu+1.60+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+1.60+ atoms. In the fifth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Cu+1.60+ atoms. In the sixth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Cu+1.60+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Cu+1.60+ atom. In the eighth F1- site, F1- is bonded to one Li1+ and three Cu+1.60+ atoms to form distorted corner-sharing FLiCu3 tetrahedra. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu+1.60+ atom.