Materials Data on Li2MnSnS4 by Materials Project

Abstract

Li2MnSnS4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent MnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.51 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent MnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.48 Å. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.41 Å) Mn–S bond lengths. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.43 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SLi2MnSn tetrahedra. In the second S2- site, S2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SLi2MnSn tetrahedra. In the third S2- site, S2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SLi2MnSn tetrahedra. In the fourth S2- site, S2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SLi2MnSn tetrahedra.