Materials Data on Li2In2SiS6 by Materials Project
Li2In2SiS6 is Chalcostibite-derived structured and 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 in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.53–2.74 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two equivalent SiS4 tetrahedra and corners with six InS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.53–2.59 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 SiS4 tetrahedra, and corners with three equivalent LiS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.50–2.55 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 SiS4 tetrahedra, and corners with three equivalent LiS4 tetrahedra. There are three shorter (2.51 Å) and one longer (2.53 Å) In–S bond lengths. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra and corners with four InS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.12–2.14 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 Si4+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom.