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DOE OSTI · 1349446

Materials Data on CaVO3 by Materials Project

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Abstract

CaVO3 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 VO6 octahedra. All Ca–O bond lengths are 2.71 Å. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.92 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent V4+ atoms.

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36 MATERIALS SCIENCECa-O-VCaVO3crystal structure

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2020-07-18. Materials Data on CaVO3 by Materials Project. https://doi.org/10.17188/1349446

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