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DOE OSTI · 1197203

Materials Data on CuAs2 by Materials Project

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Abstract

CuAs2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu1+ is bonded to six equivalent As+0.50- atoms to form CuAs6 octahedra that share corners with eight equivalent CuAs6 octahedra, corners with six equivalent AsCu3As tetrahedra, and edges with two equivalent CuAs6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.44 Å) and four longer (2.49 Å) Cu–As bond lengths. As+0.50- is bonded to three equivalent Cu1+ and one As+0.50- atom to form distorted AsCu3As tetrahedra that share corners with three equivalent CuAs6 octahedra, corners with thirteen equivalent AsCu3As tetrahedra, and an edgeedge with one AsCu3As tetrahedra. The corner-sharing octahedra tilt angles range from 74–77°. The As–As bond length is 2.48 Å.

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36 MATERIALS SCIENCEAs-Cucrystal structureCuAs2

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2020-07-16. Materials Data on CuAs2 by Materials Project. https://doi.org/10.17188/1197203

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