DOI: 10.17188/1281276
title: Materials Data on Fe3C9(SO5)2 by Materials Project

description: Fe3C9(SO5)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Fe3C9(SO5)2 clusters. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three C+1.67+ and two S2- atoms to form distorted edge-sharing FeC3S2 trigonal bipyramids. There is one shorter (1.79 Å) and two longer (1.80 Å) Fe–C bond length. There are one shorter (2.25 Å) and one longer (2.27 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to three C+1.67+ and two S2- atoms to form distorted edge-sharing FeC3S2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.79–1.83 Å. There are one shorter (2.16 Å) and one longer (2.30 Å) Fe–S bond lengths. In the third Fe3+ site, Fe3+ is bonded to three C+1.67+ and two S2- atoms to form distorted edge-sharing FeC3S2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.80–1.83 Å. There are one shorter (2.16 Å) and one longer (2.29 Å) Fe–S bond lengths. There are nine inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ 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 second C+1.67+ site, C+1.67+ 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 C+1.67+ site, C+1.67+ 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 fourth C+1.67+ site, C+1.67+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.67+ site, C+1.67+ 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 sixth C+1.67+ site, C+1.67+ 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 seventh C+1.67+ site, C+1.67+ 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 C+1.67+ site, C+1.67+ 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 ninth C+1.67+ site, C+1.67+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Fe3+ and one O2- atom. The S–O bond length is 1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom.