Materials Data on NaCeSe2 by Materials Project
NaCeSe2 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 CeSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent CeSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Na–Se bond lengths are 3.08 Å. Ce3+ is bonded to six equivalent Se2- atoms to form CeSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent CeSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ce–Se bond lengths are 2.98 Å. Se2- is bonded to three equivalent Na1+ and three equivalent Ce3+ atoms to form a mixture of edge and corner-sharing SeNa3Ce3 octahedra. The corner-sharing octahedral tilt angles are 0°.