DOI: 10.17188/1196983
title: Materials Data on Li3TiF6 by Materials Project

description: Li3TiF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first 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 1.98–2.65 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two LiF6 octahedra, corners with four TiF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–F bond distances ranging from 1.88–1.94 Å. In the third 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 1.94–2.58 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two TiF6 octahedra, a cornercorner with one LiF4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with two equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 19–53°. There are a spread of Li–F bond distances ranging from 1.94–2.37 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent TiF6 octahedra, corners with two equivalent LiF4 tetrahedra, and edges with two equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–F bond distances ranging from 1.97–2.28 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two LiF6 octahedra, corners with three equivalent LiF4 tetrahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 19–53°. There are a spread of Ti–F bond distances ranging from 1.94–2.05 Å. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent LiF4 tetrahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–F bond distances ranging from 1.92–2.04 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Ti3+ atom to form a mixture of distorted edge and corner-sharing FLi3Ti tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ti3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Ti3+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Ti3+ atom. In the sixth F1- site, F1- is bonded to three Li1+ and one Ti3+ atom to form a mixture of distorted edge and corner-sharing FLi3Ti trigonal pyramids. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ti3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Ti3+ atom. In the ninth F1- site, F1- is bonded to three Li1+ and one Ti3+ atom to form distorted corner-sharing FLi3Ti tetrahedra.