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DOE OSTI · 1189371

Materials Data on IrN2 by Materials Project

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Abstract

IrN2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent N2- atoms to form IrN6 octahedra that share corners with eight equivalent IrN6 octahedra, corners with six equivalent NIr3N tetrahedra, and edges with two equivalent IrN6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are two shorter (2.08 Å) and four longer (2.11 Å) Ir–N bond lengths. N2- is bonded to three equivalent Ir4+ and one N2- atom to form distorted NIr3N tetrahedra that share corners with three equivalent IrN6 octahedra, corners with thirteen equivalent NIr3N tetrahedra, and an edgeedge with one NIr3N tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. The N–N bond length is 1.38 Å.

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36 MATERIALS SCIENCEcrystal structureIr-NIrN2

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2020-07-23. Materials Data on IrN2 by Materials Project. https://doi.org/10.17188/1189371

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