U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaH4(CO2)3 by Materials Project
Abstract
BaH4(CO2)3 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.03 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to onemore »
- Publication Date:
- Other Number(s):
- mp-698325
- 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; Ba-C-H-O; BaH4(CO2)3; crystal structure
- OSTI Identifier:
- 1285320
- DOI:
- https://doi.org/10.17188/1285320
Citation Formats
Materials Data on BaH4(CO2)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1285320.
Materials Data on BaH4(CO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1285320
2020.
"Materials Data on BaH4(CO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1285320. https://www.osti.gov/servlets/purl/1285320. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1285320,
title = {Materials Data on BaH4(CO2)3 by Materials Project},
abstractNote = {BaH4(CO2)3 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.03 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.35 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one C2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one C2+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C2+ atom.},
doi = {10.17188/1285320},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}