Materials Data on NaHoSe2 by Materials Project
NaHoSe2 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 HoSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent HoSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Na–Se bond lengths are 3.04 Å. Ho3+ is bonded to six equivalent Se2- atoms to form HoSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent HoSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ho–Se bond lengths are 2.87 Å. Se2- is bonded to three equivalent Na1+ and three equivalent Ho3+ atoms to form a mixture of edge and corner-sharing SeNa3Ho3 octahedra. The corner-sharing octahedral tilt angles are 0°.