Materials Data on LuTlSe2 by Materials Project
LuTlSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent Se2- atoms to form LuSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with six equivalent LuSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Lu–Se bond lengths are 2.84 Å. Tl1+ is bonded to six equivalent Se2- atoms to form distorted TlSe6 octahedra that share corners with six equivalent LuSe6 octahedra, edges with six equivalent LuSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Tl–Se bond lengths are 3.33 Å. Se2- is bonded to three equivalent Lu3+ and three equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeLu3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.