Materials Data on CdH20C2S2(NO2)6 by Materials Project
(CN3H6)2CdH8(SO6)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two guanidinium molecules and one CdH8(SO6)2 cluster. In the CdH8(SO6)2 cluster, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.36 Å. There are four 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 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 to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There is one shorter (1.48 Å) and three longer (1.50 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 one Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S2- 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 distorted water-like geometry to one Cd2+ and two H1+ atoms.
- 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:
- 1710773
- Report Number(s):
- mp-1204215
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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