U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiFeBO3 by Materials Project
Abstract
LiFeBO3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six equivalent FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six equivalent LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.17 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distortedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-769825
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; LiFeBO3; B-Fe-Li-O
- OSTI Identifier:
- 1299199
- DOI:
- https://doi.org/10.17188/1299199
Citation Formats
The Materials Project. Materials Data on LiFeBO3 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1299199.
The Materials Project. Materials Data on LiFeBO3 by Materials Project. United States. doi:https://doi.org/10.17188/1299199
The Materials Project. 2017.
"Materials Data on LiFeBO3 by Materials Project". United States. doi:https://doi.org/10.17188/1299199. https://www.osti.gov/servlets/purl/1299199. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1299199,
title = {Materials Data on LiFeBO3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeBO3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six equivalent FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six equivalent LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.17 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the second O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom.},
doi = {10.17188/1299199},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}