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DOE OSTI · 1202464

Materials Data on Zr6CI12 by Materials Project

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Abstract

Zr6I12C is Tungsten structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three Zr6I12C clusters. Zr+2.67+ is bonded in a 5-coordinate geometry to one C4- and four I1- atoms. The Zr–C bond length is 2.27 Å. There are a spread of Zr–I bond distances ranging from 2.90–2.96 Å. C4- is bonded in an octahedral geometry to six equivalent Zr+2.67+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.67+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.67+ atoms.

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36 MATERIALS SCIENCEC-I-Zrcrystal structureZr6CI12

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2020-07-23. Materials Data on Zr6CI12 by Materials Project. https://doi.org/10.17188/1202464

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36 MATERIALS SCIENCE↗