Materials Data on Cd2GaAgSe4 by Materials Project

Abstract

Cd2AgGaSe4 is Stannite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra, corners with two equivalent GaSe4 tetrahedra, and corners with eight CdSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.59–2.68 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four CdSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.59–2.81 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four CdSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.60–2.89 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra, corners with two equivalent GaSe4 tetrahedra, and corners with eight CdSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.61 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cd2+ and two equivalent Ga3+ atoms to form corner-sharing SeCd2Ga2 tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Ag1+ and two Cd2+ atoms to form corner-sharing SeCd2Ag2 tetrahedra. In the third Se2- site, Se2- is bonded to one Ag1+, two equivalent Cd2+, and one Ga3+ atom to form corner-sharing SeCd2GaAg tetrahedra. In the fourth Se2- site, Se2- is bonded to one Ag1+, two equivalent Cd2+, and one Ga3+ atom to form corner-sharing SeCd2GaAg tetrahedra.