Materials Data on Re2H6PbC(NO5)2 by Materials Project

Abstract

Re2PbCH6(NO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Re2PbCH6(NO5)2 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.78 Å. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.29 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 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 O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one Pb2+ and two H1+ atoms.