Materials Data on Re6Pb3C2S2(N2O13)2 by Materials Project

Re6Pb3C2S2(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 are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (1.78 Å) Re–O bond length. There are two inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded in a 9-coordinate geometry to two equivalent S2- and seven O2- atoms. There are one shorter (3.11 Å) and one longer (3.18 Å) Pb–S bond lengths. There are a spread of Pb–O bond distances ranging from 2.50–2.90 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.63 Å) and four longer (2.67 Å) Pb–O bond lengths. C4+ is bonded in a 2-coordinate geometry to two equivalent N1- and one S2- atom. Both C–N bond lengths are 1.30 Å. The C–S bond length is 1.79 Å. N1- is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a distorted single-bond geometry to two equivalent Pb+3.33+ 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 Pb+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb+3.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Pb+3.33+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ and two equivalent Pb+3.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb+3.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pb+3.33+ atom.