DOI: 10.17188/1285705
title: Materials Data on Mn2Fe3Sn2(CO)19 by Materials Project

description: (Mn(CO)5)2(Fe(CO)3)3(Sn)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight 7440-31-5 molecules, twelve Fe(CO)3 clusters, and eight Mn(CO)5 clusters. In four of the Fe(CO)3 clusters, Fe+2.67+ is bonded in a distorted trigonal non-coplanar geometry to three C+1.05+ atoms. There are a spread of Fe–C bond distances ranging from 1.77–1.79 Å. There are three inequivalent C+1.05+ sites. In the first C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In eight of the Fe(CO)3 clusters, Fe+2.67+ is bonded in a 3-coordinate geometry to three C+1.05+ atoms. There is two shorter (1.76 Å) and one longer (1.78 Å) Fe–C bond length. There are three inequivalent C+1.05+ sites. In the first C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In each Mn(CO)5 cluster, Mn2+ is bonded in a square pyramidal geometry to five C+1.05+ atoms. There are a spread of Mn–C bond distances ranging from 1.84–1.87 Å. There are five inequivalent C+1.05+ sites. In the first C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.05+ site, C+1.05+ is bonded in a linear geometry to one Mn2+ 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+1.05+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.05+ atom.