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Title: Materials Data on Tm(Al2Cr)4 by Materials Project

Abstract

Tm(CrAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Tm–Cr bond lengths are 3.39 Å. There are four shorter (2.98 Å) and eight longer (3.20 Å) Tm–Al bond lengths. Cr is bonded to two equivalent Tm, two equivalent Cr, and eight Al atoms to form distorted CrTm2Al8Cr2 cuboctahedra that share corners with eight equivalent AlTm2Al6Cr4 cuboctahedra, corners with ten equivalent CrTm2Al8Cr2 cuboctahedra, edges with four equivalent CrTm2Al8Cr2 cuboctahedra, edges with four equivalent AlTm2Al6Cr4 cuboctahedra, faces with six equivalent CrTm2Al8Cr2 cuboctahedra, and faces with eight equivalent AlTm2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.53 Å. There are four shorter (2.57 Å) and four longer (2.67 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Tm, four equivalent Cr, and six Al atoms to form distorted AlTm2Al6Cr4 cuboctahedra that share corners with eight equivalent CrTm2Al8Cr2 cuboctahedra, corners with ten equivalent AlTm2Al6Cr4 cuboctahedra, edges with three equivalent AlTm2Al6Cr4 cuboctahedra, edges with four equivalent CrTm2Al8Cr2 cuboctahedra, faces with seven equivalent AlTm2Al6Cr4 cuboctahedra, and faces with eight equivalent CrTm2Al8Cr2 cuboctahedra. There are a spreadmore » of Al–Al bond distances ranging from 2.72–2.88 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Tm, four equivalent Cr, and five Al atoms. The Al–Al bond length is 2.92 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-972121
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; Tm(Al2Cr)4; Al-Cr-Tm
OSTI Identifier:
1313733
DOI:
https://doi.org/10.17188/1313733

Citation Formats

The Materials Project. Materials Data on Tm(Al2Cr)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1313733.
The Materials Project. Materials Data on Tm(Al2Cr)4 by Materials Project. United States. doi:https://doi.org/10.17188/1313733
The Materials Project. 2020. "Materials Data on Tm(Al2Cr)4 by Materials Project". United States. doi:https://doi.org/10.17188/1313733. https://www.osti.gov/servlets/purl/1313733. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1313733,
title = {Materials Data on Tm(Al2Cr)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Tm(CrAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Tm–Cr bond lengths are 3.39 Å. There are four shorter (2.98 Å) and eight longer (3.20 Å) Tm–Al bond lengths. Cr is bonded to two equivalent Tm, two equivalent Cr, and eight Al atoms to form distorted CrTm2Al8Cr2 cuboctahedra that share corners with eight equivalent AlTm2Al6Cr4 cuboctahedra, corners with ten equivalent CrTm2Al8Cr2 cuboctahedra, edges with four equivalent CrTm2Al8Cr2 cuboctahedra, edges with four equivalent AlTm2Al6Cr4 cuboctahedra, faces with six equivalent CrTm2Al8Cr2 cuboctahedra, and faces with eight equivalent AlTm2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.53 Å. There are four shorter (2.57 Å) and four longer (2.67 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Tm, four equivalent Cr, and six Al atoms to form distorted AlTm2Al6Cr4 cuboctahedra that share corners with eight equivalent CrTm2Al8Cr2 cuboctahedra, corners with ten equivalent AlTm2Al6Cr4 cuboctahedra, edges with three equivalent AlTm2Al6Cr4 cuboctahedra, edges with four equivalent CrTm2Al8Cr2 cuboctahedra, faces with seven equivalent AlTm2Al6Cr4 cuboctahedra, and faces with eight equivalent CrTm2Al8Cr2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.88 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Tm, four equivalent Cr, and five Al atoms. The Al–Al bond length is 2.92 Å.},
doi = {10.17188/1313733},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}