Materials Data on ReH12C2S2N4Cl5O3 by Materials Project
(ReH2(OCl2)2)2(CN2H4S)4(H2O)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ac1nqwuv molecules, four hydrochloric acid molecules, four water molecules, and four ReH2(OCl2)2 clusters. In each ReH2(OCl2)2 cluster, Re7+ is bonded in a distorted octahedral geometry to two O2- and four Cl1- atoms. There are one shorter (1.70 Å) and one longer (2.31 Å) Re–O bond lengths. There are a spread of Re–Cl bond distances ranging from 2.35–2.39 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Re7+ and two H1+ atoms. There are four 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 single-bond geometry to one Re7+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ 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:
- 1287262
- Report Number(s):
- mp-720928
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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