Materials Data on LiSmSe2 by Materials Project

Abstract

LiSmSe2 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 SmSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.84 Å) and four longer (2.95 Å) Li–Se bond lengths. Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with six equivalent SmSe6 octahedra, edges with four equivalent SmSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.84 Å) and four longer (2.95 Å) Sm–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and four equivalent Sm3+ atoms to form a mixture of corner and edge-sharing SeLi2Sm4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and two equivalent Sm3+ atoms to form SeLi4Sm2 octahedra that share corners with six equivalent SeLi4Sm2 octahedra and edges with twelve SeLi2Sm4 octahedra. The corner-sharing octahedral tilt angles are 0°.