Materials Data on NaGdS2 by Materials Project

Abstract

NaGdS2 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 GdS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent GdS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Na–S bond lengths are 2.96 Å. Gd3+ is bonded to six equivalent S2- atoms to form GdS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent GdS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Gd–S bond lengths are 2.78 Å. S2- is bonded to three equivalent Na1+ and three equivalent Gd3+ atoms to form a mixture of edge and corner-sharing SNa3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.