Materials Data on LiNbSe2 by Materials Project
LiNbSe2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with twelve equivalent NbSe6 pentagonal pyramids, edges with six equivalent LiSe6 octahedra, and faces with two equivalent NbSe6 pentagonal pyramids. All Li–Se bond lengths are 2.68 Å. Nb3+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with twelve equivalent LiSe6 octahedra, edges with six equivalent NbSe6 pentagonal pyramids, and faces with two equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Nb–Se bond lengths are 2.64 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Nb3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeLi3Nb3 pentagonal pyramids.