Materials Data on LiTiNF6 by Materials Project

Abstract

LiTiF5NF crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of eight monofluoroamine molecules and one LiTiF5 framework. In the LiTiF5 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four equivalent TiF5 trigonal bipyramids. There is two shorter (1.88 Å) and two longer (1.98 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Li–F bond length. Ti4+ is bonded to five F1- atoms to form TiF5 trigonal bipyramids that share corners with two equivalent LiF4 tetrahedra. There are a spread of Ti–F bond distances ranging from 1.79–1.89 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Ti4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Ti4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Ti4+ atom.