Materials Data on ReHCSN2Cl3O by Materials Project
ReHOCl3CN2S crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four CN2S clusters and four ReHOCl3 clusters. In each CN2S cluster, C4+ is bonded in a 1-coordinate geometry to two N+2.50- and one S2- atom. Both C–N bond lengths are 1.40 Å. The C–S bond length is 1.60 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a 1-coordinate geometry to one C4+ and one N+2.50- atom. The N–N bond length is 1.29 Å. In the second N+2.50- site, N+2.50- is bonded in a 1-coordinate geometry to one C4+ and one N+2.50- atom. S2- is bonded in a distorted single-bond geometry to one C4+ atom. In each ReHOCl3 cluster, Re7+ is bonded in a 5-coordinate geometry to one H1+, one O2-, and three Cl1- atoms. The Re–H bond length is 1.71 Å. The Re–O bond length is 1.73 Å. There are one shorter (2.26 Å) and two longer (2.31 Å) Re–Cl bond lengths. H1+ is bonded in a single-bond geometry to one Re7+ atom. O2- is bonded in a single-bond geometry to one Re7+ atom. There are three 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.
- 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:
- 1753352
- Report Number(s):
- mp-1209817
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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