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DOE OSTI · 1750309

Materials Data on Zr4Os2C by Materials Project

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Abstract

Zr4Os2C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a distorted hexagonal planar geometry to six equivalent Os2- atoms. All Zr–Os bond lengths are 2.72 Å. In the second Zr2+ site, Zr2+ is bonded in a 2-coordinate geometry to two equivalent Os2- and two equivalent C4- atoms. Both Zr–Os bond lengths are 2.95 Å. Both Zr–C bond lengths are 2.35 Å. Os2- is bonded in a 12-coordinate geometry to six Zr2+ atoms. C4- is bonded to six equivalent Zr2+ atoms to form corner-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 39°.

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36 MATERIALS SCIENCEC-Os-Zrcrystal structureZr4Os2C

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2020-05-03. Materials Data on Zr4Os2C by Materials Project. https://doi.org/10.17188/1750309

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36 MATERIALS SCIENCE↗