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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiTiNF6 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiNF6 by Materials Project

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.

36 MATERIALS SCIENCE↗