Materials Data on NaScS2 by Materials Project

Abstract

NaScS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent ScS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent ScS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Na–S bond lengths are 2.88 Å. Sc3+ is bonded to six equivalent S2- atoms to form ScS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent ScS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Sc–S bond lengths are 2.61 Å. S2- is bonded to three equivalent Na1+ and three equivalent Sc3+ atoms to form a mixture of edge and corner-sharing SNa3Sc3 octahedra. The corner-sharing octahedral tilt angles are 0°.