U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3B11O18 by Materials Project
Abstract
Li3B11O18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.22 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.58 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.38 Å. There are eleven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spreadmore »
- Publication Date:
- Other Number(s):
- mp-1020014
- 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-Li-O; Li3B11O18; crystal structure
- OSTI Identifier:
- 1350886
- DOI:
- https://doi.org/10.17188/1350886
Citation Formats
Materials Data on Li3B11O18 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1350886.
Materials Data on Li3B11O18 by Materials Project. United States. doi:https://doi.org/10.17188/1350886
2020.
"Materials Data on Li3B11O18 by Materials Project". United States. doi:https://doi.org/10.17188/1350886. https://www.osti.gov/servlets/purl/1350886. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1350886,
title = {Materials Data on Li3B11O18 by Materials Project},
abstractNote = {Li3B11O18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.22 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.58 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.38 Å. There are eleven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the tenth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.},
doi = {10.17188/1350886},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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