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DOE OSTI · 1208184

Materials Data on AgAsSe2 by Materials Project

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Abstract

AgAsSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent Se2- atoms to form AgSe6 octahedra that share corners with six equivalent AsSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent AsSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ag–Se bond lengths are 2.85 Å. As3+ is bonded to six equivalent Se2- atoms to form AsSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent AsSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All As–Se bond lengths are 2.75 Å. Se2- is bonded to three equivalent Ag1+ and three equivalent As3+ atoms to form a mixture of edge and corner-sharing SeAg3As3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEAg-As-SeAgAsSe2crystal structure

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2020-07-16. Materials Data on AgAsSe2 by Materials Project. https://doi.org/10.17188/1208184

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