Materials Data on Co2H21S3(NO2)6 by Materials Project
Co2H4SO6(NH3)5NH2(SO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, twenty ammonia molecules, eight sulfur trioxide molecules, and four Co2H4SO6 clusters. In each Co2H4SO6 cluster, there are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.88–2.37 Å. In the second Co+2.50+ site, Co+2.50+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.96–2.10 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Co+2.50+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Co+2.50+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Co+2.50+ and one H1+ 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 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:
- 1288234
- Report Number(s):
- mp-744397
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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