Materials Data on ScTlTe2 by Materials Project

ScTlTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent Te2- atoms to form ScTe6 octahedra that share corners with six equivalent TlTe6 octahedra, edges with six equivalent ScTe6 octahedra, and edges with six equivalent TlTe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Sc–Te bond lengths are 2.97 Å. Tl1+ is bonded to six equivalent Te2- atoms to form distorted TlTe6 octahedra that share corners with six equivalent ScTe6 octahedra, edges with six equivalent ScTe6 octahedra, and edges with six equivalent TlTe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Tl–Te bond lengths are 3.46 Å. Te2- is bonded to three equivalent Sc3+ and three equivalent Tl1+ atoms to form a mixture of distorted corner and edge-sharing TeSc3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.