Materials Data on Cd2H2SO6 by Materials Project
Cd2H2SO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent CdO6 pentagonal pyramids, corners with three equivalent SO4 tetrahedra, an edgeedge with one CdO6 octahedra, and edges with two equivalent CdO6 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.24–2.49 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with two equivalent CdO6 octahedra, corners with three equivalent SO4 tetrahedra, edges with two equivalent CdO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Cd–O bond distances ranging from 2.26–2.47 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 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 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with three equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–50°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ 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:
- 1270118
- Report Number(s):
- mp-558011
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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