Materials Data on Cs2ZnH12(SO7)2 by Materials Project
Cs2ZnH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to three H1+ and nine O2- atoms. There are a spread of Cs–H bond distances ranging from 3.16–3.40 Å. There are a spread of Cs–O bond distances ranging from 3.10–3.52 Å. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.16 Å. There are six 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 distorted single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Zn2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Zn2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1306517
- Report Number(s):
- mp-779814
- Country of Publication:
- United States
- Language:
- English
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