Materials Data on NaInSe2 by Materials Project
NaInSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Se2- atoms to form NaSe6 octahedra that share corners with six equivalent InSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Na–Se bond lengths are 3.05 Å. In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. All In–Se bond lengths are 2.81 Å. Se2- is bonded to three equivalent Na1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeNa3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.