Materials Data on GdAgSe2 by Materials Project

Abstract

GdAgSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent Se2- atoms to form GdSe6 octahedra that share corners with twelve equivalent AgSe6 octahedra, edges with six equivalent GdSe6 octahedra, and faces with two equivalent AgSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Gd–Se bond lengths are 2.91 Å. Ag1+ is bonded to six equivalent Se2- atoms to form AgSe6 octahedra that share corners with twelve equivalent GdSe6 octahedra, edges with six equivalent AgSe6 octahedra, and faces with two equivalent GdSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ag–Se bond lengths are 2.92 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent Gd3+ and three equivalent Ag1+ atoms.