Materials Data on YTlSe2 by Materials Project
YTlSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to six equivalent Se2- atoms to form YSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with six equivalent YSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Y–Se bond lengths are 2.90 Å. Tl1+ is bonded to six equivalent Se2- atoms to form distorted TlSe6 octahedra that share corners with six equivalent YSe6 octahedra, edges with six equivalent YSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Tl–Se bond lengths are 3.35 Å. Se2- is bonded to three equivalent Y3+ and three equivalent Tl1+ atoms to form a mixture of corner and edge-sharing SeY3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.