Materials Data on Ag12Sn7H16(Se11N2)2 by Materials Project

Abstract

Ag12Sn7Se22(NH4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of sixteen ammonium molecules and one Ag12Sn7Se22 framework. In the Ag12Sn7Se22 framework, there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.60–3.00 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.60–2.72 Å. In the third Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with four SnSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.64–2.99 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.62–2.77 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.58–3.39 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.61–2.73 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.60 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with two equivalent SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.51–2.63 Å. In the third Sn4+ site, Sn4+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are one shorter (2.53 Å) and three longer (2.59 Å) Sn–Se bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.56–2.60 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form distorted corner-sharing SeAg3Sn tetrahedra. In the second Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SeAg3Sn tetrahedra. In the third Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form distorted corner-sharing SeAg3Sn tetrahedra. In the fourth Se2- site, Se2- is bonded in a water-like geometry to one Ag1+ and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a water-like geometry to two Sn4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Sn4+ atoms. In the seventh Se2- site, Se2- is bonded in a water-like geometry to one Ag1+ and one Sn4+ atom. In the eighth Se2- site, Se2- is bonded in a water-like geometry to two Sn4+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ag1+ and one Sn4+ atom. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ag1+ and one Sn4+ atom. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ag1+ and one Sn4+ atom.