Materials Data on Ag6Sn3(S5N)2 by Materials Project

Abstract

Ag6Sn3(NS5)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.36 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 trigonal pyramids that share corners with five SnS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.51–2.66 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.58 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent AgS4 trigonal pyramids. There are two shorter (2.45 Å) and two longer (2.46 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form distorted SnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and corners with three equivalent AgS4 trigonal pyramids. There are a spread of Sn–S bond distances ranging from 2.44–2.77 Å. N1+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.50 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and one Sn4+ atom to form distorted corner-sharing SAg3Sn tetrahedra. In the second S2- site, S2- is bonded to three Ag1+ and one Sn4+ atom to form distorted corner-sharing SAg3Sn tetrahedra. In the third S2- site, S2- is bonded to three Ag1+ and one Sn4+ atom to form distorted corner-sharing SAg3Sn tetrahedra. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Ag1+, one Sn4+, and one N1+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two equivalent Sn4+ atoms.