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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AgAsSe2 by Materials Project

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3AsSe3 by Materials Project

Ag3AsSe3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ag1+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.58–2.85 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se2- atoms. All As–Se bond lengths are 2.46 Å. Se2- is bonded in a 4-coordinate geometry to three equivalent Ag1+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgAsSe by Materials Project

AsSeAg crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ag3+ is bonded to one As1- and three equivalent Se2- atoms to form AgAsSe3 tetrahedra that share a cornercorner with one SeAg3As tetrahedra, corners with five equivalent AsAgAs2Se tetrahedra, and corners with six equivalent AgAsSe3 tetrahedra. The Ag–As bond length is 2.61 Å. All Ag–Se bond lengths are 2.67 Å. As1- is bonded to one Ag3+, two equivalent As1-, and one Se2- atom to form distorted AsAgAs2Se tetrahedra that share corners with two equivalent AsAgAs2Se tetrahedra, corners with five equivalent AgAsSe3 tetrahedra, and corners with five equivalent SeAg3As tetrahedra. Both As–As bond lengths are 2.60 Å. The As–Se bond length is 2.40 Å. Se2- is bonded to three equivalent Ag3+ and one As1- atom to form SeAg3As tetrahedra that share a cornercorner with one AgAsSe3 tetrahedra, corners with five equivalent AsAgAs2Se tetrahedra, and corners with six equivalent SeAg3As tetrahedra.

36 MATERIALS SCIENCE↗