Materials Data on LiVSe2 by Materials Project
LiVSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 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 VSe6 octahedra, edges with six equivalent LiSe6 octahedra, and faces with two equivalent VSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Li–Se bond lengths are 2.67 Å. V3+ is bonded to six equivalent Se2- atoms to form VSe6 octahedra that share corners with twelve equivalent LiSe6 octahedra, edges with six equivalent VSe6 octahedra, and faces with two equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. All V–Se bond lengths are 2.54 Å. Se2- is bonded to three equivalent Li1+ and three equivalent V3+ atoms to form a mixture of distorted edge and corner-sharing SeLi3V3 pentagonal pyramids.