Materials Data on Re2SCl12 by Materials Project
Re2Cl9SCl3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two Re2Cl9 clusters and two SCl3 clusters. In each Re2Cl9 cluster, there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to six Cl1- atoms to form face-sharing ReCl6 octahedra. There are three shorter (2.34 Å) and three longer (2.41 Å) Re–Cl bond lengths. In the second Re7+ site, Re7+ is bonded to six Cl1- atoms to form face-sharing ReCl6 octahedra. There are three shorter (2.30 Å) and three longer (2.45 Å) Re–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re7+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Re7+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re7+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Re7+ atoms. In each SCl3 cluster, S2- is bonded in a 3-coordinate geometry to three Cl1- atoms. There are one shorter (2.02 Å) and two longer (2.03 Å) S–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- 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:
- 1269501
- Report Number(s):
- mp-556726
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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