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Title: 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 » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-1204178
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; Cs2AsH5O6; As-Cs-H-O
OSTI Identifier:
1692776
DOI:
https://doi.org/10.17188/1692776

Citation Formats

The Materials Project. Materials Data on Cs2AsH5O6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1692776.
The Materials Project. Materials Data on Cs2AsH5O6 by Materials Project. United States. doi:https://doi.org/10.17188/1692776
The Materials Project. 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:Sat Jan 12 00:00:00 EST 2019
@article{osti_1692776,
title = {Materials Data on Cs2AsH5O6 by Materials Project},
author = {The 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}
}