Materials Data on Mn2PH9(C4O3)3 by Materials Project

Abstract

Mn(CO)4Mn(CO)5P(CH3)3 is Potassium thiocyanate-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trimethylphosphine molecules, four Mn(CO)4 clusters, and four Mn(CO)5 clusters. In each Mn(CO)4 cluster, Mn2+ is bonded in a rectangular see-saw-like geometry to four C atoms. There are a spread of Mn–C bond distances ranging from 1.83–1.85 Å. There are four inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C site, C 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 site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C atom. In each Mn(CO)5 cluster, Mn2+ is bonded in a square pyramidal geometry to five C atoms. There is one shorter (1.80 Å) and four longer (1.85 Å) Mn–C bond length. There are five inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C site, C 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 site, C 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 site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C atom.