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DOE OSTI · 1266395

Materials Data on CaZrO3 by Materials Project

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Abstract

CaZrO3 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 ZrO6 octahedra. All Ca–O bond lengths are 2.94 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.08 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Zr4+ atoms.

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36 MATERIALS SCIENCECa-O-ZrCaZrO3crystal structure

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2020-07-16. Materials Data on CaZrO3 by Materials Project. https://doi.org/10.17188/1266395

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