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DOE OSTI · 1187048

Materials Data on Cr2GaN by Materials Project

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Abstract

Cr2GaN is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr is bonded in a 3-coordinate geometry to three equivalent Ga and three equivalent N atoms. All Cr–Ga bond lengths are 2.68 Å. All Cr–N bond lengths are 1.96 Å. Ga is bonded to six equivalent Cr atoms to form distorted GaCr6 cuboctahedra that share corners with six equivalent NCr6 octahedra, edges with six equivalent GaCr6 cuboctahedra, and edges with six equivalent NCr6 octahedra. The corner-sharing octahedral tilt angles are 21°. N is bonded to six equivalent Cr atoms to form NCr6 octahedra that share corners with six equivalent GaCr6 cuboctahedra, edges with six equivalent GaCr6 cuboctahedra, and edges with six equivalent NCr6 octahedra.

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36 MATERIALS SCIENCECr-Ga-NCr2GaNcrystal structure

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2020-07-16. Materials Data on Cr2GaN by Materials Project. https://doi.org/10.17188/1187048

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