Materials Data on Fe4Ge(CO)16 by Materials Project

Abstract

(Fe(CO)4)4Ge crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four germanium molecules and sixteen Fe(CO)4 clusters. In four of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted see-saw-like geometry to four C1+ atoms. There are a spread of Fe–C bond distances ranging from 1.77–1.82 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ 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 C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In four of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted see-saw-like geometry to four C1+ atoms. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C1+ site, C1+ 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 fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ 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 C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In eight of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted see-saw-like geometry to four C1+ atoms. There is two shorter (1.79 Å) and two longer (1.82 Å) Fe–C bond length. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ 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 C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ 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 C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom.