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DOE OSTI · 1355307

Materials Data on CaZrF6 by Materials Project

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Abstract

CaZrF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–F bond lengths are 2.27 Å. Zr4+ is bonded to six equivalent F1- atoms to form ZrF6 octahedra that share corners with six equivalent CaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–F bond lengths are 2.04 Å. F1- is bonded in a linear geometry to one Ca2+ and one Zr4+ atom.

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36 MATERIALS SCIENCECa-F-ZrCaZrF6crystal structure

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2020-07-23. Materials Data on CaZrF6 by Materials Project. https://doi.org/10.17188/1355307

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