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DOE OSTI · 1687956

Materials Data on CaTi2O6 by Materials Project

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Abstract

CaTi2O6 is Hydrophilite-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ca is bonded to six equivalent O atoms to form CaO6 octahedra that share corners with twelve equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ca–O bond lengths are 2.37 Å. Ti is bonded to six equivalent O atoms to form TiO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ti–O bond lengths are 1.97 Å. O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms.

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36 MATERIALS SCIENCECa-O-TiCaTi2O6crystal structure

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2020-05-03. Materials Data on CaTi2O6 by Materials Project. https://doi.org/10.17188/1687956

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