Materials Data on Fe3PWC15BrO15 by Materials Project

Abstract

WFe(CO)4Fe2C6O6BrP(CO)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules, four phosphine molecules, four tungsten molecules, four Fe(CO)4 clusters, and four Fe2C6O6Br clusters. In each Fe(CO)4 cluster, Fe+2.67+ is bonded in a distorted see-saw-like geometry to four C+0.80+ atoms. There are a spread of Fe–C bond distances ranging from 1.79–1.84 Å. There are four inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+0.80+ site, C+0.80+ is bonded in a distorted single-bond geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ 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 C+0.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In each Fe2C6O6Br cluster, there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a distorted trigonal pyramidal geometry to three C+0.80+ and one Br1- atom. There are a spread of Fe–C bond distances ranging from 1.79–1.82 Å. The Fe–Br bond length is 2.47 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a distorted see-saw-like geometry to three C+0.80+ and one Br1- atom. There are a spread of Fe–C bond distances ranging from 1.79–1.82 Å. The Fe–Br bond length is 2.46 Å. There are six inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.80+ site, C+0.80+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. Br1- is bonded in a 3-coordinate geometry to two Fe+2.67+ atoms.