Materials Data on NaNbSe2 by Materials Project
NaNbSe2 is Tungsten Carbide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Se2- atoms to form distorted NaSe6 octahedra that share corners with twelve equivalent NbSe6 pentagonal pyramids, edges with six equivalent NaSe6 octahedra, and faces with two equivalent NbSe6 pentagonal pyramids. All Na–Se bond lengths are 2.95 Å. Nb3+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with twelve equivalent NaSe6 octahedra, edges with six equivalent NbSe6 pentagonal pyramids, and faces with two equivalent NaSe6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Nb–Se bond lengths are 2.65 Å. Se2- is bonded to three equivalent Na1+ and three equivalent Nb3+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids.