Materials Data on NaYbSe2 by Materials Project
NaYbSe2 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 YbSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent YbSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Na–Se bond lengths are 3.06 Å. Yb3+ is bonded to six equivalent Se2- atoms to form YbSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent YbSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Yb–Se bond lengths are 2.92 Å. Se2- is bonded to three equivalent Na1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing SeNa3Yb3 octahedra. The corner-sharing octahedral tilt angles are 0°.