Materials Data on NaCeS2 by Materials Project

NaCeS2 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 CeS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent CeS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Na–S bond lengths are 2.98 Å. Ce3+ is bonded to six equivalent S2- atoms to form CeS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent CeS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ce–S bond lengths are 2.85 Å. S2- is bonded to three equivalent Na1+ and three equivalent Ce3+ atoms to form a mixture of edge and corner-sharing SNa3Ce3 octahedra. The corner-sharing octahedral tilt angles are 0°.