Materials Data on NdTlS2 by Materials Project

Abstract

NdTlS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent S2- atoms to form NdS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with six equivalent NdS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Nd–S bond lengths are 2.86 Å. Tl1+ is bonded to six equivalent S2- atoms to form TlS6 octahedra that share corners with six equivalent NdS6 octahedra, edges with six equivalent NdS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Tl–S bond lengths are 3.28 Å. S2- is bonded to three equivalent Nd3+ and three equivalent Tl1+ atoms to form a mixture of edge and corner-sharing SNd3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.