Materials Data on Li2In2SiSe6 by Materials Project

Abstract

Li2In2SiSe6 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 Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.67–2.90 Å. In the second Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with six InSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.66–2.71 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, and corners with three equivalent LiSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.63–2.67 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, and corners with three equivalent LiSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.64–2.66 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with two equivalent LiSe4 tetrahedra and corners with four InSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.27–2.30 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Li1+ and two In3+ atoms to form corner-sharing SeLi2In2 tetrahedra. In the second Se2- site, Se2- is bonded to two Li1+ and two In3+ atoms to form distorted corner-sharing SeLi2In2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom.