U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiB(H8O5)2 by Materials Project
Abstract
Li(H2O)4B(OH)4(H2O)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two water molecules, one B(OH)4 cluster, and one Li(H2O)4 cluster. In the B(OH)4 cluster, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. There are four 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 0.99 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the third O2- site,more »
- Publication Date:
- Other Number(s):
- mp-1222914
- 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; B-H-Li-O; LiB(H8O5)2; crystal structure
- OSTI Identifier:
- 1723627
- DOI:
- https://doi.org/10.17188/1723627
Citation Formats
Materials Data on LiB(H8O5)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1723627.
Materials Data on LiB(H8O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1723627
2019.
"Materials Data on LiB(H8O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1723627. https://www.osti.gov/servlets/purl/1723627. Pub date:Sat Jan 12 04:00:00 UTC 2019
@article{osti_1723627,
title = {Materials Data on LiB(H8O5)2 by Materials Project},
abstractNote = {Li(H2O)4B(OH)4(H2O)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two water molecules, one B(OH)4 cluster, and one Li(H2O)4 cluster. In the B(OH)4 cluster, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. There are four 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 0.99 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the Li(H2O)4 cluster, Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. There are eight 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 1.00 Å. In the second 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 third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 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 distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh 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 eighth 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms.},
doi = {10.17188/1723627},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 04:00:00 UTC 2019},
month = {Sat Jan 12 04:00:00 UTC 2019}
}