U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs2AsH5O6 by Materials Project
Abstract
Cs2AsH5O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (3.11 Å) and one longer (3.13 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 2.98–3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to six H1+ and four O2- atoms. There are a spread of Cs–H bond distances ranging from 3.14–3.28 Å. There are a spread of Cs–O bond distances ranging from 3.18–3.32 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.80 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometrymore »
- Publication Date:
- Other Number(s):
- mp-1204178
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-Cs-H-O; Cs2AsH5O6; crystal structure
- OSTI Identifier:
- 1692776
- DOI:
- https://doi.org/10.17188/1692776
Citation Formats
Materials Data on Cs2AsH5O6 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1692776.
Materials Data on Cs2AsH5O6 by Materials Project. United States. doi:https://doi.org/10.17188/1692776
2019.
"Materials Data on Cs2AsH5O6 by Materials Project". United States. doi:https://doi.org/10.17188/1692776. https://www.osti.gov/servlets/purl/1692776. Pub date:Fri Jan 11 23:00:00 EST 2019
@article{osti_1692776,
title = {Materials Data on Cs2AsH5O6 by Materials Project},
abstractNote = {Cs2AsH5O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (3.11 Å) and one longer (3.13 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 2.98–3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to six H1+ and four O2- atoms. There are a spread of Cs–H bond distances ranging from 3.14–3.28 Å. There are a spread of Cs–O bond distances ranging from 3.18–3.32 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.80 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two equivalent Cs1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the fourth 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 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to three Cs1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to three Cs1+ and two H1+ atoms.},
doi = {10.17188/1692776},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}