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Title: Materials Data on CeCrB4 by Materials Project

Abstract

CeCrB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Ce–B bond distances ranging from 2.66–2.78 Å. Cr3+ is bonded in a 11-coordinate geometry to one Cr3+ and ten B+1.50- atoms. The Cr–Cr bond length is 2.38 Å. There are a spread of Cr–B bond distances ranging from 2.30–2.34 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 Ce3+, two equivalent Cr3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.79–1.88 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ce3+, two equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.83 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 Ce3+, four equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.70 Å) and one longer (1.74 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 Ce3+, twomore » equivalent Cr3+, and three B+1.50- atoms.« less

Publication Date:
Other Number(s):
mp-1191927
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; CeCrB4; B-Ce-Cr
OSTI Identifier:
1662572
DOI:
https://doi.org/10.17188/1662572

Citation Formats

The Materials Project. Materials Data on CeCrB4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662572.
The Materials Project. Materials Data on CeCrB4 by Materials Project. United States. doi:https://doi.org/10.17188/1662572
The Materials Project. 2020. "Materials Data on CeCrB4 by Materials Project". United States. doi:https://doi.org/10.17188/1662572. https://www.osti.gov/servlets/purl/1662572. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1662572,
title = {Materials Data on CeCrB4 by Materials Project},
author = {The Materials Project},
abstractNote = {CeCrB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Ce–B bond distances ranging from 2.66–2.78 Å. Cr3+ is bonded in a 11-coordinate geometry to one Cr3+ and ten B+1.50- atoms. The Cr–Cr bond length is 2.38 Å. There are a spread of Cr–B bond distances ranging from 2.30–2.34 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 Ce3+, two equivalent Cr3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.79–1.88 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ce3+, two equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.83 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 Ce3+, four equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.70 Å) and one longer (1.74 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 Ce3+, two equivalent Cr3+, and three B+1.50- atoms.},
doi = {10.17188/1662572},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}