Materials Data on NaYS2 by Materials Project
NaYS2 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 YS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Na–S bond lengths are 2.94 Å. Y3+ is bonded to six equivalent S2- atoms to form YS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Y–S bond lengths are 2.76 Å. S2- is bonded to three equivalent Na1+ and three equivalent Y3+ atoms to form a mixture of corner and edge-sharing SNa3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°.