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DOE OSTI · 1745311

Materials Data on Ca3Os by Materials Project

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Abstract

Ca3Os is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Ca and four equivalent Os atoms to form a mixture of distorted corner, edge, and face-sharing CaCa4Os4 tetrahedra. All Ca–Ca bond lengths are 3.19 Å. All Ca–Os bond lengths are 3.19 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight equivalent Ca and six equivalent Os atoms. All Ca–Os bond lengths are 3.69 Å. Os is bonded in a distorted body-centered cubic geometry to fourteen Ca atoms.

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36 MATERIALS SCIENCECa-OsCa3Oscrystal structure

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2020-05-03. Materials Data on Ca3Os by Materials Project. https://doi.org/10.17188/1745311

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