Materials Data on YbAgS2 by Materials Project
YbAgS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent YbS6 octahedra, edges with four equivalent YbS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.78 Å) and two longer (2.81 Å) Yb–S bond lengths. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent YbS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.59 Å) and four longer (2.78 Å) Ag–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Yb3+ and three equivalent Ag1+ atoms to form a mixture of corner and edge-sharing SYb3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second S2- site, S2- is bonded to three equivalent Yb3+ and three equivalent Ag1+ atoms to form a mixture of corner and edge-sharing SYb3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.78 Å) and one longer (2.81 Å) S–Yb bond lengths. In the third S2- site, S2- is bonded to three equivalent Yb3+ and three equivalent Ag1+ atoms to form a mixture of corner and edge-sharing SYb3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.59 Å) and two longer (2.78 Å) S–Ag bond lengths. In the fourth S2- site, S2- is bonded to three equivalent Yb3+ and three equivalent Ag1+ atoms to form a mixture of corner and edge-sharing SYb3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.78 Å) and one longer (2.81 Å) S–Yb bond lengths. There are one shorter (2.59 Å) and two longer (2.78 Å) S–Ag bond lengths.