Materials Data on Ag2SnHgSe4 by Materials Project

Abstract

Ag2HgSnSe4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent HgSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.66–2.70 Å. Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.69–2.76 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.59–2.61 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ag1+, one Hg2+, and one Sn4+ atom to form corner-sharing SeAg2SnHg tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Ag1+, one Hg2+, and one Sn4+ atom to form corner-sharing SeAg2SnHg tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Ag1+, one Hg2+, and one Sn4+ atom to form corner-sharing SeAg2SnHg tetrahedra.