Materials Data on Li2FeGeS4 by Materials Project

Li2FeGeS4 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 FeS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.47 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 FeS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.49 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.31 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight LiS4 tetrahedra. There are one shorter (2.26 Å) and three longer (2.27 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+, one Fe2+, and one Ge4+ atom to form corner-sharing SLi2FeGe tetrahedra. In the second S2- site, S2- is bonded to two Li1+, one Fe2+, and one Ge4+ atom to form corner-sharing SLi2FeGe tetrahedra. In the third S2- site, S2- is bonded to two Li1+, one Fe2+, and one Ge4+ atom to form corner-sharing SLi2FeGe tetrahedra. In the fourth S2- site, S2- is bonded to two Li1+, one Fe2+, and one Ge4+ atom to form corner-sharing SLi2FeGe tetrahedra.