Materials Data on YAgSe2 by Materials Project

Abstract

YAgSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with six equivalent YSe6 octahedra, edges with four equivalent YSe6 octahedra, and edges with eight equivalent AgSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.86 Å) and four longer (2.91 Å) Y–Se bond lengths. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.86 Å) and four longer (2.91 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Y3+ and two equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SeY4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to two equivalent Y3+ and four equivalent Ag1+ atoms to form SeY2Ag4 octahedra that share corners with six equivalent SeY2Ag4 octahedra and edges with twelve SeY4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.