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Title: Materials Data on Gd(AlCr)6 by Materials Project

Abstract

Gd(CrAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to twelve Cr and eight Al atoms. There are four shorter (3.37 Å) and eight longer (3.40 Å) Gd–Cr bond lengths. There are a spread of Gd–Al bond distances ranging from 3.00–3.11 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent Gd, four Cr, and six Al atoms to form a mixture of distorted edge, face, and corner-sharing CrGd2Al6Cr4 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.58 Å) Cr–Cr bond lengths. There are a spread of Cr–Al bond distances ranging from 2.63–2.72 Å. In the second Cr site, Cr is bonded to two equivalent Gd, four equivalent Cr, and six Al atoms to form a mixture of distorted edge, face, and corner-sharing CrGd2Al6Cr4 cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.68–2.78 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Gd, six Cr, and three Al atoms. There are one shorter (2.72 Å) and two longer (2.89 Å) Al–Al bond lengths. In themore » second Al site, Al is bonded in a 7-coordinate geometry to one Gd, six Cr, and two equivalent Al atoms. Both Al–Al bond lengths are 3.06 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Gd, six Cr, and four Al atoms.« less

Publication Date:
Other Number(s):
mp-1225943
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; Gd(AlCr)6; Al-Cr-Gd
OSTI Identifier:
1757456
DOI:
https://doi.org/10.17188/1757456

Citation Formats

The Materials Project. Materials Data on Gd(AlCr)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757456.
The Materials Project. Materials Data on Gd(AlCr)6 by Materials Project. United States. doi:https://doi.org/10.17188/1757456
The Materials Project. 2020. "Materials Data on Gd(AlCr)6 by Materials Project". United States. doi:https://doi.org/10.17188/1757456. https://www.osti.gov/servlets/purl/1757456. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757456,
title = {Materials Data on Gd(AlCr)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Gd(CrAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to twelve Cr and eight Al atoms. There are four shorter (3.37 Å) and eight longer (3.40 Å) Gd–Cr bond lengths. There are a spread of Gd–Al bond distances ranging from 3.00–3.11 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent Gd, four Cr, and six Al atoms to form a mixture of distorted edge, face, and corner-sharing CrGd2Al6Cr4 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.58 Å) Cr–Cr bond lengths. There are a spread of Cr–Al bond distances ranging from 2.63–2.72 Å. In the second Cr site, Cr is bonded to two equivalent Gd, four equivalent Cr, and six Al atoms to form a mixture of distorted edge, face, and corner-sharing CrGd2Al6Cr4 cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.68–2.78 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Gd, six Cr, and three Al atoms. There are one shorter (2.72 Å) and two longer (2.89 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 7-coordinate geometry to one Gd, six Cr, and two equivalent Al atoms. Both Al–Al bond lengths are 3.06 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Gd, six Cr, and four Al atoms.},
doi = {10.17188/1757456},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}