U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3Ce2(BO3)3 by Materials Project
Abstract
Li3Ce2(BO3)3 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 2.02–2.20 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.70 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 1.98–2.45 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.44–2.81 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.45–2.88 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bondmore »
- Publication Date:
- Other Number(s):
- mp-1211185
- 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-Ce-Li-O; Li3Ce2(BO3)3; crystal structure
- OSTI Identifier:
- 1740792
- DOI:
- https://doi.org/10.17188/1740792
Citation Formats
Materials Data on Li3Ce2(BO3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1740792.
Materials Data on Li3Ce2(BO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1740792
2020.
"Materials Data on Li3Ce2(BO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1740792. https://www.osti.gov/servlets/purl/1740792. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1740792,
title = {Materials Data on Li3Ce2(BO3)3 by Materials Project},
abstractNote = {Li3Ce2(BO3)3 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 2.02–2.20 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.70 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 1.98–2.45 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.44–2.81 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.45–2.88 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 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 (1.38 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, two Ce3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Ce3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ce3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ce3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Ce3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, two equivalent Ce3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Ce3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Ce3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Ce3+, and one B3+ atom.},
doi = {10.17188/1740792},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}