U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs2ZnH12(SO7)2 by Materials Project
Abstract
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 bondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-779814
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Cs2ZnH12(SO7)2; Cs-H-O-S-Zn
- OSTI Identifier:
- 1306517
- DOI:
- https://doi.org/10.17188/1306517
Citation Formats
The Materials Project. Materials Data on Cs2ZnH12(SO7)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1306517.
The Materials Project. Materials Data on Cs2ZnH12(SO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1306517
The Materials Project. 2020.
"Materials Data on Cs2ZnH12(SO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1306517. https://www.osti.gov/servlets/purl/1306517. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1306517,
title = {Materials Data on Cs2ZnH12(SO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1306517},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}