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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiF4 by Materials Project

TiF4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four TiF4 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Ti–F bond distances ranging from 1.76–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Ti–F bond distances ranging from 1.76–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Ti–F bond distances ranging from 1.76–2.01 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to 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 two Ti4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twelfth F1- site, F1- is bonded in a linear geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNF5 by Materials Project

TiF4NF crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of sixteen monofluoroamine molecules and two TiF4 ribbons oriented in the (0, 0, 1) direction. In each TiF4 ribbon, there are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five F1- atoms to form distorted corner-sharing TiF5 trigonal bipyramids. There are a spread of Ti–F bond distances ranging from 1.75–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to five F1- atoms to form corner-sharing TiF5 trigonal bipyramids. There are a spread of Ti–F bond distances ranging from 1.76–2.02 Å. In the third Ti4+ site, Ti4+ is bonded to five F1- atoms to form distorted corner-sharing TiF5 trigonal bipyramids. There are a spread of Ti–F bond distances ranging from 1.76–2.01 Å. In the fourth Ti4+ site, Ti4+ is bonded to five F1- atoms to form distorted corner-sharing TiF5 trigonal bipyramids. There are a spread of Ti–F bond distances ranging from 1.76–2.00 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to 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 single-bond geometry to one Ti4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗