Materials Data on GdTlSe2 by Materials Project
TlGdSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent Se2- atoms to form GdSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with six equivalent GdSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Gd–Se bond lengths are 2.92 Å. Tl1+ is bonded to six equivalent Se2- atoms to form distorted TlSe6 octahedra that share corners with six equivalent GdSe6 octahedra, edges with six equivalent GdSe6 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 Gd3+ and three equivalent Tl1+ atoms to form a mixture of corner and edge-sharing SeGd3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.