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DOE OSTI · 1695135

Materials Data on TiOF5 by Materials Project

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Abstract

TiOF5 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four TiOF5 ribbons oriented in the (0, 1, 0) direction. Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ti–F bond distances ranging from 1.77–2.04 Å. O is bonded in a single-bond geometry to one F atom. The O–F bond length is 1.96 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ti atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Ti atoms. In the third F site, F is bonded in a single-bond geometry to one Ti atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one Ti and one O atom. In the fifth F site, F is bonded in a single-bond geometry to one Ti atom.

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36 MATERIALS SCIENCEcrystal structureF-O-TiTiOF5

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2020-05-03. Materials Data on TiOF5 by Materials Project. https://doi.org/10.17188/1695135

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