Materials Data on Li2SnSe3 by Materials Project

Abstract

Li2SnSe3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with five equivalent SnSe4 tetrahedra and corners with seven LiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.56–2.74 Å. In the second Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with five equivalent SnSe4 tetrahedra and corners with seven LiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.52–2.74 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent SnSe4 tetrahedra and corners with ten LiSe4 tetrahedra. There are two shorter (2.52 Å) and two longer (2.65 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Li1+ and two equivalent Sn4+ atoms to form corner-sharing SeLi2Sn2 tetrahedra. In the second Se2- site, Se2- is bonded to three Li1+ and one Sn4+ atom to form corner-sharing SeLi3Sn tetrahedra. In the third Se2- site, Se2- is bonded to three Li1+ and one Sn4+ atom to form corner-sharing SeLi3Sn tetrahedra.