Materials Data on ScAgSe2 by Materials Project

Abstract

ScAgSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent Se2- atoms to form ScSe6 octahedra that share corners with twelve equivalent AgSe6 octahedra, edges with six equivalent ScSe6 octahedra, and faces with two equivalent AgSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Sc–Se bond lengths are 2.74 Å. Ag1+ is bonded to six equivalent Se2- atoms to form AgSe6 octahedra that share corners with twelve equivalent ScSe6 octahedra, edges with six equivalent AgSe6 octahedra, and faces with two equivalent ScSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ag–Se bond lengths are 2.88 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent Sc3+ and three equivalent Ag1+ atoms.