U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li7Bi(BO4)2 by Materials Project
Abstract
Li7Bi(BO4)2 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six 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 1.88–2.19 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.17 Å. In the fourth 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 1.88–2.13 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Li–O bond lengths are 1.97 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and twomore »
- Publication Date:
- Other Number(s):
- mp-768747
- 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-Bi-Li-O; crystal structure; Li7Bi(BO4)2
- OSTI Identifier:
- 1298496
- DOI:
- https://doi.org/10.17188/1298496
Citation Formats
Materials Data on Li7Bi(BO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1298496.
Materials Data on Li7Bi(BO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1298496
2020.
"Materials Data on Li7Bi(BO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1298496. https://www.osti.gov/servlets/purl/1298496. Pub date:Tue Apr 28 20:00:00 EDT 2020
@article{osti_1298496,
title = {Materials Data on Li7Bi(BO4)2 by Materials Project},
abstractNote = {Li7Bi(BO4)2 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six 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 1.88–2.19 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.17 Å. In the fourth 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 1.88–2.13 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Li–O bond lengths are 1.97 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.98 Å) Li–O bond length. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.61 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.60 Å. Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. All Bi–O bond lengths are 2.25 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the second O2- site, O2- is bonded to four Li1+ and one B3+ atom to form distorted corner-sharing OLi4B trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded to four Li1+ and one B3+ atom to form corner-sharing OLi4B trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom.},
doi = {10.17188/1298496},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}