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DOE OSTI · 1194428

Materials Data on TiFeO3 by Materials Project

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Abstract

FeTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent FeO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are three shorter (1.89 Å) and three longer (2.12 Å) Ti–O bond lengths. Fe2+ is bonded to six equivalent O2- atoms to form distorted FeO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are three shorter (2.11 Å) and three longer (2.22 Å) Fe–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ti4+ and two equivalent Fe2+ atoms.

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36 MATERIALS SCIENCEcrystal structureFe-O-TiTiFeO3

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2020-08-03. Materials Data on TiFeO3 by Materials Project. https://doi.org/10.17188/1194428

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