Materials Data on Fe3C10SO10 by Materials Project
Fe3C9SO9CO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules and four Fe3C9SO9 clusters. In each Fe3C9SO9 cluster, there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to three C+1.60+ and one S2- atom. There is one shorter (1.79 Å) and two longer (1.80 Å) Fe–C bond length. The Fe–S bond length is 2.24 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to three C+1.60+ and one S2- atom. There is one shorter (1.79 Å) and two longer (1.80 Å) Fe–C bond length. The Fe–S bond length is 2.24 Å. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to three C+1.60+ and one S2- atom. There is one shorter (1.78 Å) and two longer (1.80 Å) Fe–C bond length. The Fe–S bond length is 2.25 Å. There are nine inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 3-coordinate geometry to three Fe2+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.