Materials Data on FeSCl7 by Materials Project
FeCl4SCl3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two FeCl4 clusters and four SCl3 clusters. In each FeCl4 cluster, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five Cl1- atoms to form distorted edge-sharing FeCl5 trigonal bipyramids. There are a spread of Fe–Cl bond distances ranging from 2.22–2.50 Å. In the second Fe3+ site, Fe3+ is bonded to five Cl1- atoms to form distorted edge-sharing FeCl5 trigonal bipyramids. There are a spread of Fe–Cl bond distances ranging from 2.21–2.50 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two Fe3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to two Fe3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In each SCl3 cluster, S4+ is bonded in a distorted trigonal non-coplanar geometry to three Cl1- atoms. There are a spread of S–Cl bond distances ranging from 2.01–2.04 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1311671
- Report Number(s):
- mp-866711
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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