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Title: Materials Data on LiFeB2O5 by Materials Project

Abstract

LiFeB2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.47 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.10 Å) Li–O bond lengths. Fe3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–1.92 Å. There are two inequivalent B3+ sites. In the first 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 1.36–1.42 Å. In the second 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 1.36–1.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one B3+ atom. In the second O2- site, O2- is bondedmore » in a 2-coordinate geometry to one Li1+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms.« less

Publication Date:
Other Number(s):
mp-774231
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; LiFeB2O5; B-Fe-Li-O
OSTI Identifier:
1302420
DOI:
10.17188/1302420

Citation Formats

The Materials Project. Materials Data on LiFeB2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302420.
The Materials Project. Materials Data on LiFeB2O5 by Materials Project. United States. doi:10.17188/1302420.
The Materials Project. 2020. "Materials Data on LiFeB2O5 by Materials Project". United States. doi:10.17188/1302420. https://www.osti.gov/servlets/purl/1302420. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1302420,
title = {Materials Data on LiFeB2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeB2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.47 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.10 Å) Li–O bond lengths. Fe3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–1.92 Å. There are two inequivalent B3+ sites. In the first 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 1.36–1.42 Å. In the second 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 1.36–1.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms.},
doi = {10.17188/1302420},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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