Materials Data on Re6H12Pb3C2S2(N2O13)2 by Materials Project
Re6Pb3C2H12S2(N2O13)2 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.75 Å) and two 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 1.75–1.77 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.65 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to two equivalent S2- and seven O2- atoms. There are one shorter (3.03 Å) and one longer (3.05 Å) Pb–S bond lengths. There are a spread of Pb–O bond distances ranging from 2.51–2.94 Å. C4+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.73 Å. N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are three 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 O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ and two equivalent Pb2+ atoms. 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 water-like geometry to one Pb2+ and two equivalent H1+ atoms. 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 distorted single-bond geometry to one Re7+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Re7+ and two equivalent Pb2+ atoms.