U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on As3HO6 by Materials Project
Abstract
As3O5(OH) crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent As+3.67+ sites. In the first As+3.67+ site, As+3.67+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.99 Å. In the second As+3.67+ site, As+3.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.80–2.17 Å. In the third As+3.67+ site, As+3.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.93 Å. In the fourth As+3.67+ site, As+3.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.89 Å. In the fifth As+3.67+ site, As+3.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. In the sixth As+3.67+ site, As+3.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. There are two inequivalent H1+ sites. In the firstmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-626456
- 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; As3HO6; As-H-O
- OSTI Identifier:
- 1278672
- DOI:
- https://doi.org/10.17188/1278672
Citation Formats
The Materials Project. Materials Data on As3HO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1278672.
The Materials Project. Materials Data on As3HO6 by Materials Project. United States. doi:https://doi.org/10.17188/1278672
The Materials Project. 2020.
"Materials Data on As3HO6 by Materials Project". United States. doi:https://doi.org/10.17188/1278672. https://www.osti.gov/servlets/purl/1278672. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1278672,
title = {Materials Data on As3HO6 by Materials Project},
author = {The Materials Project},
abstractNote = {As3O5(OH) crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent As+3.67+ sites. In the first As+3.67+ site, As+3.67+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.99 Å. In the second As+3.67+ site, As+3.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.80–2.17 Å. In the third As+3.67+ site, As+3.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.93 Å. In the fourth As+3.67+ site, As+3.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.89 Å. In the fifth As+3.67+ site, As+3.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. In the sixth As+3.67+ site, As+3.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.49 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As+3.67+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two As+3.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one As+3.67+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two As+3.67+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As+3.67+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As+3.67+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two As+3.67+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two As+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two As+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one As+3.67+ and one H1+ atom.},
doi = {10.17188/1278672},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}