Materials Data on NaErS2 by Materials Project
NaErS2 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 ErS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Na–S bond lengths are 2.92 Å. Er3+ is bonded to six equivalent S2- atoms to form ErS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Er–S bond lengths are 2.73 Å. S2- is bonded to three equivalent Na1+ and three equivalent Er3+ atoms to form a mixture of edge and corner-sharing SNa3Er3 octahedra. The corner-sharing octahedral tilt angles are 0°.