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Title: Materials Data on Li3FeBO4 by Materials Project

Abstract

Li3FeBO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent BO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.22 Å. In the second 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 1.88–2.23 Å. In the third 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 1.90–2.18 Å. Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+,more » one Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-778748
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li3FeBO4; B-Fe-Li-O
OSTI Identifier:
1305745
DOI:
10.17188/1305745

Citation Formats

The Materials Project. Materials Data on Li3FeBO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305745.
The Materials Project. Materials Data on Li3FeBO4 by Materials Project. United States. doi:10.17188/1305745.
The Materials Project. 2020. "Materials Data on Li3FeBO4 by Materials Project". United States. doi:10.17188/1305745. https://www.osti.gov/servlets/purl/1305745. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1305745,
title = {Materials Data on Li3FeBO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3FeBO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent BO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.22 Å. In the second 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 1.88–2.23 Å. In the third 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 1.90–2.18 Å. Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one B3+ atom.},
doi = {10.17188/1305745},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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