Materials Data on NaInS2 by Materials Project
NaInS2 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 InS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Na–S bond lengths are 2.91 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All In–S bond lengths are 2.67 Å. S2- is bonded to three equivalent Na1+ and three equivalent In3+ atoms to form a mixture of corner and edge-sharing SNa3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.