Materials Data on GaAgGeS4 by Materials Project

Abstract

AgGaGeS4 is Chalcostibite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.58–2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.57–2.83 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.58–2.72 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share a cornercorner with one GaS4 tetrahedra and corners with three GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.34 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share a cornercorner with one GaS4 tetrahedra and corners with three GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.34 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two GaS4 tetrahedra and corners with two equivalent GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two GaS4 tetrahedra and corners with two equivalent GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.28 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four GaS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.28 Å. In the third Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two GaS4 tetrahedra and corners with two equivalent GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.20–2.28 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Ge4+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, one Ga3+, and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+ and two Ga3+ atoms. In the eighth S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one Ge4+ atom. In the tenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one Ge4+ atom. In the eleventh S2- site, S2- is bonded to two Ag1+ and two Ga3+ atoms to form corner-sharing SGa2Ag2 tetrahedra. In the twelfth S2- site, S2- is bonded to two Ag1+, one Ga3+, and one Ge4+ atom to form corner-sharing SGaAg2Ge tetrahedra.