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Title: Materials Data on Cr3B4 by Materials Project

Abstract

Cr3B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Cr–B bond distances ranging from 2.14–2.27 Å. In the second Cr2+ site, Cr2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing CrB12 cuboctahedra. There are eight shorter (2.25 Å) and four longer (2.34 Å) Cr–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 seven Cr2+ and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.76 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six Cr2+ and three B+1.50- atoms. The B–B bond length is 1.73 Å.

Authors:
Publication Date:
Other Number(s):
mp-889
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; Cr3B4; B-Cr
OSTI Identifier:
1312811
DOI:
https://doi.org/10.17188/1312811

Citation Formats

The Materials Project. Materials Data on Cr3B4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1312811.
The Materials Project. Materials Data on Cr3B4 by Materials Project. United States. doi:https://doi.org/10.17188/1312811
The Materials Project. 2020. "Materials Data on Cr3B4 by Materials Project". United States. doi:https://doi.org/10.17188/1312811. https://www.osti.gov/servlets/purl/1312811. Pub date:Sat May 30 00:00:00 EDT 2020
@article{osti_1312811,
title = {Materials Data on Cr3B4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr3B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Cr–B bond distances ranging from 2.14–2.27 Å. In the second Cr2+ site, Cr2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing CrB12 cuboctahedra. There are eight shorter (2.25 Å) and four longer (2.34 Å) Cr–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 seven Cr2+ and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.76 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six Cr2+ and three B+1.50- atoms. The B–B bond length is 1.73 Å.},
doi = {10.17188/1312811},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}