Materials Data on Li2ZnGeS4 by Materials Project

Abstract

Li2ZnGeS4 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 ZnS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.49 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.40 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+, one Zn2+, and one Ge4+ atom to form corner-sharing SLi2ZnGe tetrahedra. In the second S2- site, S2- is bonded to two equivalent Li1+, one Zn2+, and one Ge4+ atom to form corner-sharing SLi2ZnGe tetrahedra. In the third S2- site, S2- is bonded to two equivalent Li1+, one Zn2+, and one Ge4+ atom to form corner-sharing SLi2ZnGe tetrahedra.