Materials Data on CrPC5Cl3O5 by Materials Project

Abstract

Cr(CO)5PCl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphorus trichloride molecules and four Cr(CO)5 clusters. In each Cr(CO)5 cluster, Cr3+ is bonded in a square pyramidal geometry to five C1+ atoms. There is one shorter (1.90 Å) and four longer (1.92 Å) Cr–C bond length. There are five inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C1+ site, C1+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C1+ site, C1+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C1+ site, C1+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom.