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DOE OSTI · 1709497

Materials Data on CaYO3 by Materials Project

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Abstract

CaYO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent YO6 octahedra. All Ca–O bond lengths are 3.07 Å. Y is bonded to six equivalent O atoms to form YO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.17 Å. O is bonded in a linear geometry to four equivalent Ca and two equivalent Y atoms.

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36 MATERIALS SCIENCECa-O-YCaYO3crystal structure

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2020-05-03. Materials Data on CaYO3 by Materials Project. https://doi.org/10.17188/1709497

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