Materials Data on In4Ag3(GeSe4)4 by Materials Project

Abstract

Ag3In4(GeSe4)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ag+1.33+ sites. In the first Ag+1.33+ site, Ag+1.33+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with four GeSe4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.64 Å) Ag–Se bond lengths. In the second Ag+1.33+ site, Ag+1.33+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with four equivalent GeSe4 tetrahedra. All Ag–Se bond lengths are 2.64 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three AgSe4 tetrahedra and corners with four GeSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.63–2.69 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All Ge–Se bond lengths are 2.42 Å. In the second Ge4+ site, Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All Ge–Se bond lengths are 2.43 Å. In the third Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.45 Å) Ge–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag+1.33+, one In3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag+1.33+, one In3+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a water-like geometry to one In3+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag+1.33+, one In3+, and one Ge4+ atom.