Materials Data on MnPH2(CO)4 by Materials Project

Abstract

Mn(CO)4PH2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of six phosphine molecules and six Mn(CO)4 clusters. In two of the Mn(CO)4 clusters, Mn2+ is bonded in a rectangular see-saw-like geometry to four C+0.25- atoms. There is two shorter (1.82 Å) and two longer (1.86 Å) Mn–C bond length. There are two inequivalent C+0.25- sites. In the first C+0.25- site, C+0.25- is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.25- site, C+0.25- is bonded in a linear geometry to one Mn2+ 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+0.25- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.25- atom. In four of the Mn(CO)4 clusters, Mn2+ is bonded in a rectangular see-saw-like geometry to four C+0.25- atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.86 Å. There are four inequivalent C+0.25- sites. In the first C+0.25- site, C+0.25- is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.25- site, C+0.25- is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.25- site, C+0.25- is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.25- site, C+0.25- is bonded in a linear geometry to one Mn2+ 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+0.25- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.25- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.25- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.25- atom.