Materials Data on H5PbC2SBrN6 by Materials Project

Abstract

PbC2N6H5SBr crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrobromic acid molecules and one PbC2N6H5S sheet oriented in the (0, 0, 1) direction. In the PbC2N6H5S sheet, Pb2+ is bonded in a 4-coordinate geometry to three N3- and one S2- atom. There are a spread of Pb–N bond distances ranging from 2.51–2.78 Å. The Pb–S bond length is 2.94 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. The C–S bond length is 1.71 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one Pb2+, one C4+, and one N3- atom. The N–N bond length is 1.38 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Pb2+, one C4+, and one N3- atom. In the third N3- site, N3- is bonded in a distorted water-like geometry to one N3- and two H1+ atoms. The N–N bond length is 1.41 Å. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to one C4+, one N3-, and one H1+ atom. The N–N bond length is 1.42 Å. The N–H bond length is 1.03 Å. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to two C4+ and one N3- atom. In the sixth N3- site, N3- is bonded in a distorted water-like geometry to one Pb2+, one N3-, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a distorted single-bond geometry to one Pb2+ and one C4+ atom.