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Title: Materials Data on CeNiB4 by Materials Project

Abstract

CeNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Ce–B bond distances ranging from 2.82–2.89 Å. In the second Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.82 Å) and eight longer (2.87 Å) Ce–B bond lengths. Ni2+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.11 Å) and four longer (2.21 Å) Ni–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Ce4+, one Ni2+, and four B+1.50- atoms. There is one shorter (1.70 Å) and three longer (1.76 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Ce4+, two equivalent Ni2+, and three B+1.50- atoms. The B–B bond length is 1.70 Å.

Authors:
Publication Date:
Other Number(s):
mp-1191074
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; CeNiB4; B-Ce-Ni
OSTI Identifier:
1711520
DOI:
https://doi.org/10.17188/1711520

Citation Formats

The Materials Project. Materials Data on CeNiB4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711520.
The Materials Project. Materials Data on CeNiB4 by Materials Project. United States. doi:https://doi.org/10.17188/1711520
The Materials Project. 2020. "Materials Data on CeNiB4 by Materials Project". United States. doi:https://doi.org/10.17188/1711520. https://www.osti.gov/servlets/purl/1711520. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1711520,
title = {Materials Data on CeNiB4 by Materials Project},
author = {The Materials Project},
abstractNote = {CeNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Ce–B bond distances ranging from 2.82–2.89 Å. In the second Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.82 Å) and eight longer (2.87 Å) Ce–B bond lengths. Ni2+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.11 Å) and four longer (2.21 Å) Ni–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Ce4+, one Ni2+, and four B+1.50- atoms. There is one shorter (1.70 Å) and three longer (1.76 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Ce4+, two equivalent Ni2+, and three B+1.50- atoms. The B–B bond length is 1.70 Å.},
doi = {10.17188/1711520},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}