Materials Data on LiTiNF6 by Materials Project

Abstract

LiTiNF6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.29 Å. Ti4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.82–2.10 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a linear geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.80 Å. In the second N1+ site, N1+ is bonded in a linear geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.84 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Li1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and 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 trigonal non-coplanar geometry to one Li1+, one Ti4+, and one N1+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one N1+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Ti4+ atom.