Materials Data on NaYSe2 by Materials Project
NaYSe2 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 YSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Na–Se bond lengths are 3.06 Å. Y3+ is bonded to six equivalent Se2- atoms to form YSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Y–Se bond lengths are 2.89 Å. Se2- is bonded to three equivalent Na1+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing SeNa3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°.