DOI: 10.17188/1281186
title: Materials Data on Fe2Co4Ge2(CO)21 by Materials Project

description: (Fe(CO)3)2(Co(CO)4)2Co(CO)3CoGe(CO)3GeCO crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight akos016035116 molecules, eight formaldehyde molecules, eight germanium element molecules, sixteen Co(CO)4 clusters, eight CoGe(CO)3 clusters, and sixteen Fe(CO)3 clusters. In each Co(CO)4 cluster, Co2+ is bonded in a 4-coordinate geometry to four C+0.95+ atoms. There are a spread of Co–C bond distances ranging from 1.76–1.92 Å. There are four inequivalent C+0.95+ sites. In the first C+0.95+ site, C+0.95+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.95+ site, C+0.95+ is bonded in a single-bond geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. In the third C+0.95+ site, C+0.95+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.95+ site, C+0.95+ is bonded in a linear geometry to one Co2+ 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+0.95+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.95+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.95+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.95+ atom. In each CoGe(CO)3 cluster, Co2+ is bonded in a trigonal non-coplanar geometry to one Ge4+ and three C+0.95+ atoms. The Co–Ge bond length is 2.32 Å. There are a spread of Co–C bond distances ranging from 1.75–1.78 Å. Ge4+ is bonded in a distorted single-bond geometry to one Co2+ atom. There are three inequivalent C+0.95+ sites. In the first C+0.95+ site, C+0.95+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.95+ site, C+0.95+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.95+ site, C+0.95+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.95+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.95+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.95+ atom. In each Fe(CO)3 cluster, Fe3+ is bonded in a 3-coordinate geometry to three C+0.95+ atoms. All Fe–C bond lengths are 1.78 Å. There are three inequivalent C+0.95+ sites. In the first C+0.95+ site, C+0.95+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.95+ site, C+0.95+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.95+ site, C+0.95+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.95+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.95+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.95+ atom.