Materials Data on BaReH9 by Materials Project
Abstract
BaReH9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to eighteen H+0.56- atoms. There are six shorter (2.78 Å) and twelve longer (2.91 Å) Ba–H bond lengths. Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There is three shorter (1.68 Å) and six longer (1.71 Å) Re–H bond length. There are two inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent Ba2+ and one Re3+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-28911
- 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; BaReH9; Ba-H-Re
- OSTI Identifier:
- 1202982
- DOI:
- https://doi.org/10.17188/1202982
Citation Formats
The Materials Project. Materials Data on BaReH9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202982.
The Materials Project. Materials Data on BaReH9 by Materials Project. United States. doi:https://doi.org/10.17188/1202982
The Materials Project. 2020.
"Materials Data on BaReH9 by Materials Project". United States. doi:https://doi.org/10.17188/1202982. https://www.osti.gov/servlets/purl/1202982. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1202982,
title = {Materials Data on BaReH9 by Materials Project},
author = {The Materials Project},
abstractNote = {BaReH9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to eighteen H+0.56- atoms. There are six shorter (2.78 Å) and twelve longer (2.91 Å) Ba–H bond lengths. Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There is three shorter (1.68 Å) and six longer (1.71 Å) Re–H bond length. There are two inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent Ba2+ and one Re3+ atom.},
doi = {10.17188/1202982},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jul 18 00:00:00 EDT 2020},
month = {Sat Jul 18 00:00:00 EDT 2020}
}
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