Materials Data on LiAsSe2 by Materials Project

Abstract

LiAsSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent AsSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.65 Å) and four longer (2.75 Å) Li–Se bond lengths. As3+ is bonded to six Se2- atoms to form AsSe6 octahedra that share corners with six equivalent AsSe6 octahedra, edges with four equivalent AsSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.65 Å) and four longer (2.75 Å) As–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and four equivalent As3+ atoms to form a mixture of corner and edge-sharing SeLi2As4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and two equivalent As3+ atoms to form SeLi4As2 octahedra that share corners with six equivalent SeLi4As2 octahedra and edges with twelve SeLi2As4 octahedra. The corner-sharing octahedral tilt angles are 0°.