Materials Data on CdAg2SnSe4 by Materials Project

Abstract

Ag2CdSnSe4 is Stannite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four AgSe4 tetrahedra, corners with four equivalent CdSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.60–2.73 Å. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four AgSe4 tetrahedra, corners with four equivalent CdSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.63–2.79 Å. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent CdSe4 tetrahedra, corners with two equivalent SnSe4 tetrahedra, and corners with eight AgSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.62–2.76 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent CdSe4 tetrahedra, corners with two equivalent SnSe4 tetrahedra, and corners with eight AgSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.57–2.73 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Ag1+ and two equivalent Sn4+ atoms to form corner-sharing SeAg2Sn2 tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Ag1+, one Cd2+, and one Sn4+ atom to form corner-sharing SeCdAg2Sn tetrahedra. In the third Se2- site, Se2- is bonded to two Ag1+ and two equivalent Cd2+ atoms to form corner-sharing SeCd2Ag2 tetrahedra. In the fourth Se2- site, Se2- is bonded to two equivalent Ag1+, one Cd2+, and one Sn4+ atom to form corner-sharing SeCdAg2Sn tetrahedra.