Materials Data on Cd2GaAg(SeS)2 by Materials Project

Abstract

AgCd2GaS2Se2 is Clathrate-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ag1+ is bonded to one Se2- and three S2- atoms to form AgSeS3 tetrahedra that share corners with two equivalent AgSeS3 tetrahedra, corners with four equivalent GaSeS3 tetrahedra, and corners with six CdSe3S tetrahedra. The Ag–Se bond length is 2.64 Å. There are two shorter (2.58 Å) and one longer (2.68 Å) Ag–S bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three Se2- and one S2- atom to form CdSe3S tetrahedra that share corners with three equivalent AgSeS3 tetrahedra, corners with three equivalent GaSeS3 tetrahedra, and corners with six CdSe3S tetrahedra. There are two shorter (2.59 Å) and one longer (2.72 Å) Cd–Se bond lengths. The Cd–S bond length is 2.63 Å. In the second Cd2+ site, Cd2+ is bonded to three Se2- and one S2- atom to form CdSe3S tetrahedra that share corners with three equivalent AgSeS3 tetrahedra, corners with three equivalent GaSeS3 tetrahedra, and corners with six CdSe3S tetrahedra. There are one shorter (2.59 Å) and two longer (2.69 Å) Cd–Se bond lengths. The Cd–S bond length is 2.54 Å. Ga3+ is bonded to one Se2- and three S2- atoms to form GaSeS3 tetrahedra that share corners with two equivalent GaSeS3 tetrahedra, corners with four equivalent AgSeS3 tetrahedra, and corners with six CdSe3S tetrahedra. The Ga–Se bond length is 2.50 Å. There are one shorter (2.29 Å) and two longer (2.47 Å) Ga–S bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Ag1+ and three Cd2+ atoms to form SeCd3Ag tetrahedra that share corners with six SeCd3Ag tetrahedra and corners with six SCdGaAg2 tetrahedra. In the second Se2- site, Se2- is bonded to three Cd2+ and one Ga3+ atom to form SeCd3Ga tetrahedra that share corners with six SeCd3Ag tetrahedra and corners with six SCdGaAg2 tetrahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+, one Cd2+, and one Ga3+ atom to form SCdGaAg2 tetrahedra that share corners with six SeCd3Ag tetrahedra and corners with six SCdGaAg2 tetrahedra. In the second S2- site, S2- is bonded to one Ag1+, one Cd2+, and two equivalent Ga3+ atoms to form SCdGa2Ag tetrahedra that share corners with six SeCd3Ag tetrahedra and corners with six SCdGaAg2 tetrahedra.