Materials Data on PH3W(CO)5 by Materials Project

Abstract

W(CO)5(PH3) crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphine molecules and four W(CO)5 clusters. In each W(CO)5 cluster, W6+ is bonded in a square pyramidal geometry to five C+0.80- atoms. There are a spread of W–C bond distances ranging from 2.03–2.08 Å. There are five inequivalent C+0.80- sites. In the first C+0.80- site, C+0.80- is bonded in a distorted single-bond geometry to one W6+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.80- site, C+0.80- is bonded in a distorted single-bond geometry to one W6+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.80- site, C+0.80- is bonded in a distorted single-bond geometry to one W6+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.80- site, C+0.80- is bonded in a distorted single-bond geometry to one W6+ and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+0.80- site, C+0.80- is bonded in a distorted single-bond geometry to one W6+ 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 C+0.80- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.80- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.80- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.80- atom.