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Title: Materials Data on LuFeB4 by Materials Project

Abstract

LuFeB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Lu–B bond distances ranging from 2.54–2.67 Å. Fe3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Fe–B bond distances ranging from 2.16–2.26 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Fe3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.78–1.80 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.71 Å) and one longer (1.75 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.68 Å) and one longer (1.71 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Fe3+, and three B+1.50- atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1191710
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; LuFeB4; B-Fe-Lu
OSTI Identifier:
1672217
DOI:
10.17188/1672217

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LuFeB4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672217.
Persson, Kristin, & Project, Materials. Materials Data on LuFeB4 by Materials Project. United States. doi:10.17188/1672217.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LuFeB4 by Materials Project". United States. doi:10.17188/1672217. https://www.osti.gov/servlets/purl/1672217. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1672217,
title = {Materials Data on LuFeB4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LuFeB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Lu–B bond distances ranging from 2.54–2.67 Å. Fe3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Fe–B bond distances ranging from 2.16–2.26 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Fe3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.78–1.80 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.71 Å) and one longer (1.75 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.68 Å) and one longer (1.71 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Fe3+, and three B+1.50- atoms.},
doi = {10.17188/1672217},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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