Materials Data on Li2In2GeSe6 by Materials Project

Abstract

Li2In2GeSe6 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 Se2- atoms to form distorted LiSe4 trigonal pyramids that share corners with two equivalent LiSe4 tetrahedra, corners with two equivalent GeSe4 tetrahedra, and corners with six InSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.70–2.87 Å. In the second Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra, corners with six InSe4 tetrahedra, and corners with two equivalent LiSe4 trigonal pyramids. There are a spread of Li–Se bond distances ranging from 2.69–2.73 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 GeSe4 tetrahedra, corners with three equivalent LiSe4 tetrahedra, and corners with three equivalent LiSe4 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.64–2.66 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 GeSe4 tetrahedra, corners with three equivalent LiSe4 tetrahedra, and corners with three equivalent LiSe4 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.64–2.66 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent LiSe4 tetrahedra, corners with four InSe4 tetrahedra, and corners with two equivalent LiSe4 trigonal pyramids. There are a spread of Ge–Se bond distances ranging from 2.35–2.38 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 Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom.