Materials Data on Li2GeF6 by Materials Project
Li2GeF6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 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 two equivalent GeF6 octahedra, corners with six equivalent LiF6 octahedra, and edges with two equivalent GeF6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Li–F bond distances ranging from 2.00–2.17 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent GeF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one GeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Li–F bond distances ranging from 2.03–2.19 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six F1- atoms to form GeF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. All Ge–F bond lengths are 1.83 Å. In the second Ge4+ site, Ge4+ is bonded to six equivalent F1- atoms to form GeF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ge–F bond lengths are 1.83 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Ge4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Ge4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Ge4+ atom.