Materials Data on Os4C12SO12 by Materials Project

Abstract

Os(CO)3Os3C9SO9 is Cubic alpha N2-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two Os(CO)3 clusters and two Os3C9SO9 clusters. In each Os(CO)3 cluster, Os+1.50- is bonded in a 3-coordinate geometry to three C+2.67+ atoms. There is two shorter (1.88 Å) and one longer (1.92 Å) Os–C bond length. There are two inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In each Os3C9SO9 cluster, there are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. There are a spread of Os–C bond distances ranging from 1.88–1.92 Å. The Os–S bond length is 2.37 Å. In the second Os+1.50- site, Os+1.50- is bonded in a distorted trigonal pyramidal geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.43 Å. There are five inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. S2- is bonded in a 4-coordinate geometry to three Os+1.50- atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom.