Materials Data on H3PbS2N3 by Materials Project

Abstract

PbN3H3S2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PbN3H3S2 clusters. Pb2+ is bonded in a 2-coordinate geometry to two N+0.33- atoms. There are one shorter (2.33 Å) and one longer (2.55 Å) Pb–N bond lengths. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a trigonal non-coplanar geometry to one Pb2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.70 Å) N–S bond length. In the third N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Pb2+ and one S2- atom. The N–S bond length is 1.53 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N+0.33- atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33- atoms.