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DOE OSTI · 1196130

Materials Data on Cr3C2 by Materials Project

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Abstract

Cr3C2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded in a 2-coordinate geometry to five C4- atoms. There are a spread of Cr–C bond distances ranging from 2.02–2.58 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to five C4- atoms to form a mixture of distorted edge, face, and corner-sharing CrC5 trigonal bipyramids. There are a spread of Cr–C bond distances ranging from 2.00–2.11 Å. In the third Cr+2.67+ site, Cr+2.67+ is bonded to five C4- atoms to form a mixture of edge, face, and corner-sharing CrC5 square pyramids. There are a spread of Cr–C bond distances ranging from 2.02–2.09 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to eight Cr+2.67+ atoms. In the second C4- site, C4- is bonded in a 7-coordinate geometry to seven Cr+2.67+ atoms.

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36 MATERIALS SCIENCEC-CrCr3C2crystal structure

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2020-07-16. Materials Data on Cr3C2 by Materials Project. https://doi.org/10.17188/1196130

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