U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaRe2(H2O3)4 by Materials Project
Abstract
BaRe2H6O11H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one BaRe2H6O11 framework. In the BaRe2H6O11 framework, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–2.95 Å. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.75 Å) and three longer (1.76 Å) Re–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-740752
- 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; BaRe2(H2O3)4; Ba-H-O-Re
- OSTI Identifier:
- 1287944
- DOI:
- https://doi.org/10.17188/1287944
Citation Formats
The Materials Project. Materials Data on BaRe2(H2O3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1287944.
The Materials Project. Materials Data on BaRe2(H2O3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1287944
The Materials Project. 2020.
"Materials Data on BaRe2(H2O3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1287944. https://www.osti.gov/servlets/purl/1287944. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1287944,
title = {Materials Data on BaRe2(H2O3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaRe2H6O11H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one BaRe2H6O11 framework. In the BaRe2H6O11 framework, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–2.95 Å. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.75 Å) and three longer (1.76 Å) Re–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to 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 O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom.},
doi = {10.17188/1287944},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}