Materials Data on In2Ag2GeSe6 by Materials Project

Abstract

Ag2In2GeSe6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.71–3.58 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.71–2.85 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 and corners with two equivalent GeSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.66–2.68 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 and corners with two equivalent GeSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.65–2.67 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with four InSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.36–2.39 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing SeIn2Ag2 tetrahedra. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded to two Ag1+ and two In3+ atoms to form distorted corner-sharing SeIn2Ag2 trigonal pyramids. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ag1+, one In3+, and one Ge4+ atom.