Materials Data on H2Os5(CO)16 by Materials Project

Abstract

Os(CO)4Os(CO)3Os3H2(CO)9 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Os(CO)3 clusters, four Os(CO)4 clusters, and four Os3H2(CO)9 clusters. In each Os(CO)3 cluster, Os2- is bonded in a 3-coordinate geometry to three C+2.50+ atoms. There is two shorter (1.88 Å) and one longer (1.91 Å) Os–C bond length. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In each Os(CO)4 cluster, Os2- is bonded in a rectangular see-saw-like geometry to four C+2.50+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.97 Å. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In each Os3H2(CO)9 cluster, there are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.50+ and one H1+ atom. There are a spread of Os–C bond distances ranging from 1.90–1.92 Å. The Os–H bond length is 1.86 Å. In the second Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+2.50+ and two equivalent H1+ atoms. There is two shorter (1.90 Å) and one longer (1.93 Å) Os–C bond length. Both Os–H bond lengths are 1.84 Å. There are five inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. H1+ is bonded in a water-like geometry to two Os2- atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom.