Materials Data on Tl2S7N8 by Materials Project

Abstract

(Tl)2(NS)3N5S4 is Modderite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 1,3,5,2,4,6-trithiatriazinane molecules; eight ramor molecules; and four N5S4 clusters. In each N5S4 cluster, there are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.65 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.63 Å) and one longer (1.67 Å) N–S bond length. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.63 Å) and one longer (1.67 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N1+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N1+ atoms.