Materials Data on YbTlSe2 by Materials Project
YbTlSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent Se2- atoms to form YbSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with six equivalent YbSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Yb–Se bond lengths are 2.96 Å. Tl1+ is bonded to six equivalent Se2- atoms to form TlSe6 octahedra that share corners with six equivalent YbSe6 octahedra, edges with six equivalent YbSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Tl–Se bond lengths are 3.12 Å. Se2- is bonded to three equivalent Yb3+ and three equivalent Tl1+ atoms to form a mixture of corner and edge-sharing SeYb3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.