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DOE OSTI · 1208093

Materials Data on YTiO3 by Materials Project

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Abstract

YTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.73 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. All Ti–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Ti3+ atoms. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OY2Ti2 trigonal pyramids.

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36 MATERIALS SCIENCEcrystal structureO-Ti-YYTiO3

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2020-07-14. Materials Data on YTiO3 by Materials Project. https://doi.org/10.17188/1208093

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