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DOE OSTI · 1318726

Materials Data on CaTi2O4 by Materials Project

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Abstract

CaTi2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2- atoms to form CaO4 tetrahedra that share corners with twelve equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. All Ca–O bond lengths are 2.19 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Ti–O bond lengths are 2.08 Å. O2- is bonded to one Ca2+ and three equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing OCaTi3 tetrahedra.

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36 MATERIALS SCIENCECa-O-TiCaTi2O4crystal structure

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2020-07-22. Materials Data on CaTi2O4 by Materials Project. https://doi.org/10.17188/1318726

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