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Title: Materials Data on As2H5CO6 by Materials Project

Abstract

CH(H2AsO3)2 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of four methane molecules and two H2AsO3 sheets oriented in the (0, 1, 0) direction. In each H2AsO3 sheet, there are two inequivalent As+1.50+ sites. In the first As+1.50+ site, As+1.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.74 Å) As–O bond length. In the second As+1.50+ site, As+1.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.74 Å) As–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the fourthmore » H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one As+1.50+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one As+1.50+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one As+1.50+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one As+1.50+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one As+1.50+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one As+1.50+ and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1229009
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; As2H5CO6; As-C-H-O
OSTI Identifier:
1716895
DOI:
https://doi.org/10.17188/1716895

Citation Formats

The Materials Project. Materials Data on As2H5CO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1716895.
The Materials Project. Materials Data on As2H5CO6 by Materials Project. United States. doi:https://doi.org/10.17188/1716895
The Materials Project. 2020. "Materials Data on As2H5CO6 by Materials Project". United States. doi:https://doi.org/10.17188/1716895. https://www.osti.gov/servlets/purl/1716895. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1716895,
title = {Materials Data on As2H5CO6 by Materials Project},
author = {The Materials Project},
abstractNote = {CH(H2AsO3)2 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of four methane molecules and two H2AsO3 sheets oriented in the (0, 1, 0) direction. In each H2AsO3 sheet, there are two inequivalent As+1.50+ sites. In the first As+1.50+ site, As+1.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.74 Å) As–O bond length. In the second As+1.50+ site, As+1.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.74 Å) As–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one As+1.50+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one As+1.50+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one As+1.50+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one As+1.50+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one As+1.50+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one As+1.50+ and one H1+ atom.},
doi = {10.17188/1716895},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}