Materials Data on Ag4Sn2(HgSe3)3 by Materials Project

Abstract

Ag4Sn2(HgSe3)3 is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two SnSe4 tetrahedra, corners with three AgSe4 tetrahedra, and corners with seven HgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.61–2.71 Å. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with three AgSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with five HgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.61–2.78 Å. In the third Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with three HgSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with five AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.66–2.69 Å. In the fourth Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with three HgSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with five AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.66–2.69 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two SnSe4 tetrahedra, corners with four HgSe4 tetrahedra, and corners with six AgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.62–2.81 Å. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two SnSe4 tetrahedra, corners with four HgSe4 tetrahedra, and corners with six AgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.62–2.81 Å. In the third Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two HgSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with six AgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.63–2.96 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one SnSe4 tetrahedra, corners with five HgSe4 tetrahedra, and corners with six AgSe4 tetrahedra. There are three shorter (2.60 Å) and one longer (2.71 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one SnSe4 tetrahedra, corners with three HgSe4 tetrahedra, and corners with eight AgSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.57–2.74 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SeAg3Sn tetrahedra. In the second Se2- site, Se2- is bonded to one Ag1+, one Hg2+, and two Sn4+ atoms to form corner-sharing SeAgSn2Hg tetrahedra. In the third Se2- site, Se2- is bonded to one Ag1+, two Hg2+, and one Sn4+ atom to form corner-sharing SeAgSnHg2 tetrahedra. In the fourth Se2- site, Se2- is bonded to one Ag1+ and three Hg2+ atoms to form corner-sharing SeAgHg3 tetrahedra. In the fifth Se2- site, Se2- is bonded to two Ag1+, one Hg2+, and one Sn4+ atom to form corner-sharing SeAg2SnHg tetrahedra. In the sixth Se2- site, Se2- is bonded to two Ag1+, one Hg2+, and one Sn4+ atom to form corner-sharing SeAg2SnHg tetrahedra. In the seventh Se2- site, Se2- is bonded to two Ag1+, one Hg2+, and one Sn4+ atom to form corner-sharing SeAg2SnHg tetrahedra. In the eighth Se2- site, Se2- is bonded to two Ag1+ and two Hg2+ atoms to form corner-sharing SeAg2Hg2 tetrahedra. In the ninth Se2- site, Se2- is bonded to two Ag1+, one Hg2+, and one Sn4+ atom to form corner-sharing SeAg2SnHg tetrahedra.