Materials Data on LiSbSe2 by Materials Project
LiSbSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent SbSe6 octahedra, corners with four equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent SbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.85 Å) and two longer (2.90 Å) Li–Se bond lengths. Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four equivalent SbSe6 octahedra, edges with four equivalent SbSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.85 Å) and two longer (2.88 Å) Sb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeLi3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.85 Å) and one longer (2.90 Å) Se–Li bond lengths. In the second Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeLi3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeLi3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°.