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Title: Materials Data on AlCr3B4 by Materials Project

Abstract

Cr3AlB4 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are two shorter (2.13 Å) and four longer (2.17 Å) Cr–B bond lengths. In the second Cr3+ site, Cr3+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing CrB12 cuboctahedra. There are eight shorter (2.26 Å) and four longer (2.33 Å) Cr–B bond lengths. Al3+ is bonded in a linear geometry to two equivalent B3- atoms. Both Al–B bond lengths are 2.24 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Cr3+ and three B3- atoms. All B–B bond lengths are 1.74 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six Cr3+, one Al3+, and two equivalent B3- atoms.

Publication Date:
Other Number(s):
mp-637575
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; AlCr3B4; Al-B-Cr
OSTI Identifier:
1279703
DOI:
10.17188/1279703

Citation Formats

The Materials Project. Materials Data on AlCr3B4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279703.
The Materials Project. Materials Data on AlCr3B4 by Materials Project. United States. doi:10.17188/1279703.
The Materials Project. 2020. "Materials Data on AlCr3B4 by Materials Project". United States. doi:10.17188/1279703. https://www.osti.gov/servlets/purl/1279703. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1279703,
title = {Materials Data on AlCr3B4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr3AlB4 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are two shorter (2.13 Å) and four longer (2.17 Å) Cr–B bond lengths. In the second Cr3+ site, Cr3+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing CrB12 cuboctahedra. There are eight shorter (2.26 Å) and four longer (2.33 Å) Cr–B bond lengths. Al3+ is bonded in a linear geometry to two equivalent B3- atoms. Both Al–B bond lengths are 2.24 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Cr3+ and three B3- atoms. All B–B bond lengths are 1.74 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six Cr3+, one Al3+, and two equivalent B3- atoms.},
doi = {10.17188/1279703},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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