U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaAsHO4 by Materials Project
Abstract
Ba(AsO3OH) crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.13 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.79 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 (1.04 Å) and one longer (1.50 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 (1.04 Å) and one longer (1.52 Å) H–Omore »
- Publication Date:
- Other Number(s):
- mp-23810
- 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-Ba-H-O; BaAsHO4; crystal structure
- OSTI Identifier:
- 1199747
- DOI:
- https://doi.org/10.17188/1199747
Citation Formats
Materials Data on BaAsHO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199747.
Materials Data on BaAsHO4 by Materials Project. United States. doi:https://doi.org/10.17188/1199747
2020.
"Materials Data on BaAsHO4 by Materials Project". United States. doi:https://doi.org/10.17188/1199747. https://www.osti.gov/servlets/purl/1199747. Pub date:Wed Apr 29 20:00:00 EDT 2020
@article{osti_1199747,
title = {Materials Data on BaAsHO4 by Materials Project},
abstractNote = {Ba(AsO3OH) crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.13 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.79 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 (1.04 Å) and one longer (1.50 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 (1.04 Å) and one longer (1.52 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one As5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom.},
doi = {10.17188/1199747},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}