Materials Data on YbAgS2 by Materials Project

Abstract

YbAgS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six equivalent YbS6 octahedra, edges with four equivalent YbS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–S bond lengths are 2.75 Å. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–S bond lengths are 2.75 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Yb3+ and two equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SYb4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Yb3+ and four equivalent Ag1+ atoms to form SYb2Ag4 octahedra that share corners with six equivalent SYb2Ag4 octahedra and edges with twelve SYb4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.