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DOE OSTI · 1337363

Materials Data on Cr3N2 by Materials Project

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Abstract

Cr3N2 is Corundum-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to four equivalent N3- atoms to form a mixture of distorted corner and edge-sharing CrN4 trigonal pyramids. There are a spread of Cr–N bond distances ranging from 1.94–2.14 Å. In the second Cr2+ site, Cr2+ is bonded to four equivalent N3- atoms to form a mixture of distorted corner and edge-sharing CrN4 trigonal pyramids. There is two shorter (1.94 Å) and two longer (2.02 Å) Cr–N bond length. N3- is bonded to six Cr2+ atoms to form a mixture of corner, edge, and face-sharing NCr6 octahedra. The corner-sharing octahedra tilt angles range from 49–71°.

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36 MATERIALS SCIENCECr-NCr3N2crystal structure

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2020-06-05. Materials Data on Cr3N2 by Materials Project. https://doi.org/10.17188/1337363

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