U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiB(CO2)4 by Materials Project
Abstract
LiB(C2O4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.31 Å. 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 three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.34 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the second O2- site, O2- is bonded in a water-like geometry tomore »
- Publication Date:
- Other Number(s):
- mp-556165
- 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-C-Li-O; LiB(CO2)4; crystal structure
- OSTI Identifier:
- 1269203
- DOI:
- https://doi.org/10.17188/1269203
Citation Formats
Materials Data on LiB(CO2)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269203.
Materials Data on LiB(CO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1269203
2020.
"Materials Data on LiB(CO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1269203. https://www.osti.gov/servlets/purl/1269203. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1269203,
title = {Materials Data on LiB(CO2)4 by Materials Project},
abstractNote = {LiB(C2O4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.31 Å. 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 three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.34 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Li1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one C3+ atom.},
doi = {10.17188/1269203},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 04:00:00 UTC 2020},
month = {Wed Apr 29 04:00:00 UTC 2020}
}