Materials Data on TiF4 by Materials Project

Abstract

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.