Materials Data on Os2(CO)7 by Materials Project

Abstract

Os(CO)3Os(CO)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Os(CO)3 clusters and eight Os(CO)4 clusters. In each Os(CO)3 cluster, Os2- is bonded in a 3-coordinate geometry to three C+2.57+ atoms. There are a spread of Os–C bond distances ranging from 1.88–1.92 Å. There are three inequivalent C+2.57+ sites. In the first C+2.57+ site, C+2.57+ 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+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.57+ site, C+2.57+ is bonded in a 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+2.57+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In each Os(CO)4 cluster, Os2- is bonded in a rectangular see-saw-like geometry to four C+2.57+ atoms. There is two shorter (1.92 Å) and two longer (1.98 Å) Os–C bond length. There are four inequivalent C+2.57+ sites. In the first C+2.57+ site, C+2.57+ 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+2.57+ site, C+2.57+ is bonded in a distorted single-bond geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.57+ site, C+2.57+ is bonded in a distorted single-bond geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom.