Materials Data on YTlS2 by Materials Project

Abstract

YTlS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to six equivalent S2- atoms to form YS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with six equivalent YS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Y–S bond lengths are 2.77 Å. Tl1+ is bonded to six equivalent S2- atoms to form distorted TlS6 octahedra that share corners with six equivalent YS6 octahedra, edges with six equivalent YS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Tl–S bond lengths are 3.26 Å. S2- is bonded to three equivalent Y3+ and three equivalent Tl1+ atoms to form a mixture of distorted corner and edge-sharing SY3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.