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DOE OSTI · 1298409

Materials Data on TbTiO3 by Materials Project

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Abstract

TbTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.26–2.74 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. All Ti–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OTb2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tb3+ and two equivalent Ti3+ atoms.

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36 MATERIALS SCIENCEcrystal structureO-Tb-TiTbTiO3

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2020-04-29. Materials Data on TbTiO3 by Materials Project. https://doi.org/10.17188/1298409

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