Materials Data on Li2CdSnS4 by Materials Project

Abstract

Li2CdSnS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent CdS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.46 Å) Li–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.57–2.59 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent CdS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.43 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+, one Cd2+, and one Sn4+ atom to form corner-sharing SLi2CdSn tetrahedra. In the second S2- site, S2- is bonded to two equivalent Li1+, one Cd2+, and one Sn4+ atom to form corner-sharing SLi2CdSn tetrahedra. In the third S2- site, S2- is bonded to two equivalent Li1+, one Cd2+, and one Sn4+ atom to form corner-sharing SLi2CdSn tetrahedra.