Materials Data on Li2Cu5F12 by Materials Project
Li2Cu5F12 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight equivalent CuF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with two equivalent LiF4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Li–F bond distances ranging from 1.95–2.31 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with four CuF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There is two shorter (1.87 Å) and two longer (1.91 Å) Li–F bond length. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are four shorter (1.96 Å) and two longer (2.30 Å) Cu–F bond lengths. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuF6 octahedra, a cornercorner with one LiF4 trigonal pyramid, an edgeedge with one LiF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Cu–F bond distances ranging from 1.92–2.35 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, a cornercorner with one LiF4 trigonal pyramid, edges with two CuF6 octahedra, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cu–F bond distances ranging from 1.95–2.40 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the third F1- site, F1- is bonded to two Li1+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Cu2 trigonal pyramids. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms.