U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-1229009
- 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-C-H-O; As2H5CO6; crystal structure
- OSTI Identifier:
- 1716895
- DOI:
- https://doi.org/10.17188/1716895
Citation Formats
Materials Data on As2H5CO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1716895.
Materials Data on As2H5CO6 by Materials Project. United States. doi:https://doi.org/10.17188/1716895
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 04:00:00 UTC 2020
@article{osti_1716895,
title = {Materials Data on As2H5CO6 by 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}
}