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Title: Materials Data on Ce8Re13B12 by Materials Project

Abstract

Ce8Re13B12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to three equivalent Ce, nine Re, and six equivalent B atoms. All Ce–Ce bond lengths are 3.09 Å. There are a spread of Ce–Re bond distances ranging from 3.22–3.38 Å. All Ce–B bond lengths are 2.79 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to three Ce, nine Re, and six B atoms. Both Ce–Ce bond lengths are 3.11 Å. There are a spread of Ce–Re bond distances ranging from 3.02–3.39 Å. There are a spread of Ce–B bond distances ranging from 2.79–3.14 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a cuboctahedral geometry to six equivalent Ce and six equivalent Re atoms. All Re–Re bond lengths are 2.83 Å. In the second Re site, Re is bonded in a 2-coordinate geometry to six Ce and four B atoms. There are two shorter (2.20 Å) and two longer (2.24 Å) Re–B bond lengths. In the third Re site, Re is bonded in a 2-coordinate geometry to fivemore » Ce, one Re, and two equivalent B atoms. Both Re–B bond lengths are 2.23 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four Ce, two equivalent Re, and three B atoms. There is two shorter (1.83 Å) and one longer (1.87 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Ce, four Re, and one B atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1202101
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; Ce8Re13B12; B-Ce-Re
OSTI Identifier:
1741986
DOI:
https://doi.org/10.17188/1741986

Citation Formats

The Materials Project. Materials Data on Ce8Re13B12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741986.
The Materials Project. Materials Data on Ce8Re13B12 by Materials Project. United States. doi:https://doi.org/10.17188/1741986
The Materials Project. 2020. "Materials Data on Ce8Re13B12 by Materials Project". United States. doi:https://doi.org/10.17188/1741986. https://www.osti.gov/servlets/purl/1741986. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1741986,
title = {Materials Data on Ce8Re13B12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce8Re13B12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to three equivalent Ce, nine Re, and six equivalent B atoms. All Ce–Ce bond lengths are 3.09 Å. There are a spread of Ce–Re bond distances ranging from 3.22–3.38 Å. All Ce–B bond lengths are 2.79 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to three Ce, nine Re, and six B atoms. Both Ce–Ce bond lengths are 3.11 Å. There are a spread of Ce–Re bond distances ranging from 3.02–3.39 Å. There are a spread of Ce–B bond distances ranging from 2.79–3.14 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a cuboctahedral geometry to six equivalent Ce and six equivalent Re atoms. All Re–Re bond lengths are 2.83 Å. In the second Re site, Re is bonded in a 2-coordinate geometry to six Ce and four B atoms. There are two shorter (2.20 Å) and two longer (2.24 Å) Re–B bond lengths. In the third Re site, Re is bonded in a 2-coordinate geometry to five Ce, one Re, and two equivalent B atoms. Both Re–B bond lengths are 2.23 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four Ce, two equivalent Re, and three B atoms. There is two shorter (1.83 Å) and one longer (1.87 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Ce, four Re, and one B atom.},
doi = {10.17188/1741986},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}