Materials Data on CrH10SO9 by Materials Project
Cr(HO)6CrH10(SO5)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules, one Cr(HO)6 cluster, and one CrH10(SO5)2 cluster. In the Cr(HO)6 cluster, Cr2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.70–2.08 Å. There are three 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 0.98 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. 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cr2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cr2+ and two H1+ atoms. In the CrH10(SO5)2 cluster, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. All Cr–O bond lengths are 2.01 Å. There are five 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 0.99 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. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.48 Å) H–O bond length. 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.69 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ 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:
- 1282250
- Report Number(s):
- mp-744790
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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