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DOE OSTI · 1272675

Materials Data on CaTiO3 by Materials Project

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Abstract

CaTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Ca–O bond lengths are 2.75 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Ti4+ atoms.

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36 MATERIALS SCIENCECa-O-TiCaTiO3crystal structure

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2020-07-15. Materials Data on CaTiO3 by Materials Project. https://doi.org/10.17188/1272675

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