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DOE OSTI · 1264862

Materials Data on As3Ir by Materials Project

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Abstract

IrAs3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ir3+ is bonded to six equivalent As1- atoms to form IrAs6 octahedra that share corners with six equivalent IrAs6 octahedra and corners with twelve equivalent AsAs2Ir2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All Ir–As bond lengths are 2.48 Å. As1- is bonded to two equivalent Ir3+ and two equivalent As1- atoms to form AsAs2Ir2 tetrahedra that share corners with four equivalent IrAs6 octahedra, corners with ten equivalent AsAs2Ir2 tetrahedra, and an edgeedge with one AsAs2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.51 Å) and one longer (2.62 Å) As–As bond lengths.

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36 MATERIALS SCIENCEAs-IrAs3Ircrystal structure

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2020-07-15. Materials Data on As3Ir by Materials Project. https://doi.org/10.17188/1264862

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