DOI: 10.17188/1666716
title: Materials Data on Li4Cu3F12 by Materials Project

description: Li4Cu3F12 crystallizes in the monoclinic P2_1/c 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 a cornercorner with one LiF6 octahedra, a cornercorner with one CuF6 octahedra, a cornercorner with one LiF5 trigonal bipyramid, corners with two equivalent CuF5 trigonal bipyramids, and an edgeedge with one CuF5 square pyramid. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Li–F bond distances ranging from 1.88–2.12 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with three equivalent LiF6 octahedra, corners with two LiF4 tetrahedra, an edgeedge with one CuF6 octahedra, an edgeedge with one CuF5 square pyramid, and an edgeedge with one CuF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–67°. There are a spread of Li–F bond distances ranging from 1.88–2.28 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three LiF4 tetrahedra, a cornercorner with one CuF5 trigonal bipyramid, corners with three equivalent LiF5 trigonal bipyramids, edges with two equivalent CuF6 octahedra, and an edgeedge with one CuF5 square pyramid. There are a spread of Li–F bond distances ranging from 1.97–2.28 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent CuF6 octahedra, corners with two equivalent CuF5 square pyramids, a cornercorner with one LiF5 trigonal bipyramid, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–F bond distances ranging from 1.88–1.95 Å. There are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to five F1- atoms to form distorted CuF5 trigonal bipyramids that share a cornercorner with one LiF6 octahedra, a cornercorner with one CuF5 square pyramid, corners with two equivalent LiF4 tetrahedra, an edgeedge with one LiF5 trigonal bipyramid, and a faceface with one CuF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Cu–F bond distances ranging from 1.87–2.24 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded to five F1- atoms to form CuF5 square pyramids that share corners with two equivalent LiF4 tetrahedra, a cornercorner with one CuF5 trigonal bipyramid, an edgeedge with one LiF6 octahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Cu–F bond distances ranging from 1.83–2.02 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with three LiF4 tetrahedra, edges with two equivalent LiF6 octahedra, an edgeedge with one LiF5 trigonal bipyramid, and a faceface with one CuF5 trigonal bipyramid. There are a spread of Cu–F bond distances ranging from 1.89–2.01 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Cu+2.67+ atom. In the second F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two Cu+2.67+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cu+2.67+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Cu+2.67+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu+2.67+ atom. In the sixth F1- site, F1- is bonded in a distorted L-shaped geometry to two Cu+2.67+ atoms. In the seventh F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one Cu+2.67+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one Cu+2.67+ atom. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu+2.67+ atom. In the tenth F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Cu+2.67+ atom. In the eleventh F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Cu+2.67+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cu+2.67+ atom.