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DOE OSTI · 1337354

Materials Data on Cr3N4 by Materials Project

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Abstract

Cr3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to four equivalent N3- atoms to form corner-sharing CrN4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Cr–N bond lengths are 1.82 Å. In the second Cr4+ site, Cr4+ is bonded to six equivalent N3- atoms to form CrN6 octahedra that share corners with six equivalent CrN4 tetrahedra and edges with six equivalent CrN6 octahedra. All Cr–N bond lengths are 2.02 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to four Cr4+ atoms.

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36 MATERIALS SCIENCECr-NCr3N4crystal structure

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2020-07-20. Materials Data on Cr3N4 by Materials Project. https://doi.org/10.17188/1337354

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