Materials Data on Fe3C9SeSO9 by Materials Project

Abstract

Fe3C3SeSO3(CO)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve formaldehyde molecules and two Fe3C3SeSO3 clusters. In each Fe3C3SeSO3 cluster, there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.44+, one Se2-, and one S2- atom. There are a spread of Fe–C bond distances ranging from 1.81–1.90 Å. The Fe–Se bond length is 2.47 Å. The Fe–S bond length is 2.36 Å. In the second Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to one Se2- and one S2- atom. The Fe–Se bond length is 2.84 Å. The Fe–S bond length is 2.33 Å. In the third Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to one Se2- and one S2- atom. The Fe–Se bond length is 2.45 Å. The Fe–S bond length is 2.35 Å. There are three inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.44+ site, C+1.44+ 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+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. Se2- is bonded in a 2-coordinate geometry to three Fe3+ atoms. S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom.