Materials Data on Li2In2GeS6 by Materials Project

Abstract

Li2In2GeS6 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 S2- atoms to form distorted LiS4 trigonal pyramids that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and corners with six InS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.56–2.70 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra, corners with six InS4 tetrahedra, and corners with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.55–2.60 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, corners with three equivalent LiS4 tetrahedra, and corners with three equivalent LiS4 trigonal pyramids. There are a spread of In–S bond distances ranging from 2.50–2.54 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, corners with three equivalent LiS4 tetrahedra, and corners with three equivalent LiS4 trigonal pyramids. There are a spread of In–S bond distances ranging from 2.51–2.53 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with four InS4 tetrahedra, and corners with two equivalent LiS4 trigonal pyramids. There are a spread of Ge–S bond distances ranging from 2.21–2.23 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+ and two In3+ atoms to form corner-sharing SLi2In2 tetrahedra. In the second S2- site, S2- is bonded to two Li1+ and two In3+ atoms to form distorted corner-sharing SLi2In2 tetrahedra. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom.