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DOE OSTI · 1289526

Materials Data on CaTiO3 by Materials Project

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Abstract

CaTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with nine equivalent TiO6 octahedra, edges with three equivalent CaO6 pentagonal pyramids, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are three shorter (2.30 Å) and three longer (2.44 Å) Ca–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent CaO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and a faceface with one CaO6 pentagonal pyramid. There are three shorter (1.90 Å) and three longer (2.13 Å) Ti–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms.

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36 MATERIALS SCIENCECa-O-TiCaTiO3crystal structure

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2020-07-20. Materials Data on CaTiO3 by Materials Project. https://doi.org/10.17188/1289526

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