Materials Data on Fe2C8SO10 by Materials Project

Abstract

Fe2C8SO10 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Fe2C8SO10 clusters. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four C2+ and one S2- atom to form distorted corner-sharing FeC4S trigonal bipyramids. There are a spread of Fe–C bond distances ranging from 1.79–1.83 Å. The Fe–S bond length is 2.26 Å. In the second Fe3+ site, Fe3+ is bonded to four C2+ and one S2- atom to form distorted corner-sharing FeC4S trigonal bipyramids. There are a spread of Fe–C bond distances ranging from 1.78–1.83 Å. The Fe–S bond length is 2.26 Å. There are eight inequivalent C2+ sites. In the first C2+ site, C2+ 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 C2+ site, C2+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C2+ site, C2+ 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 C2+ site, C2+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the sixth C2+ site, C2+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C2+ site, C2+ 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 eighth C2+ site, C2+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. S2- is bonded in a distorted tetrahedral geometry to two Fe3+ and two O2- atoms. Both S–O bond lengths are 1.48 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom.