DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

Sm(CrAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Sm–Cr bond lengths are 3.43 Å. There are four shorter (3.04 Å) and eight longer (3.25 Å) Sm–Al bond lengths. Cr is bonded to two equivalent Sm, two equivalent Cr, and eight Al atoms to form distorted CrSm2Al8Cr2 cuboctahedra that share corners with eight equivalent AlSm2Al6Cr4 cuboctahedra, corners with ten equivalent CrSm2Al8Cr2 cuboctahedra, edges with four equivalent CrSm2Al8Cr2 cuboctahedra, edges with four equivalent AlSm2Al6Cr4 cuboctahedra, faces with six equivalent CrSm2Al8Cr2 cuboctahedra, and faces with eight equivalent AlSm2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.54 Å. There are four shorter (2.59 Å) and four longer (2.70 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Sm, four equivalent Cr, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.91 Å. In the second Al site, Al is bonded to two equivalent Sm, four equivalent Cr, and six Al atoms to form distorted AlSm2Al6Cr4 cuboctahedra that share corners with eight equivalent CrSm2Al8Cr2 cuboctahedra, cornersmore » with ten equivalent AlSm2Al6Cr4 cuboctahedra, edges with three equivalent AlSm2Al6Cr4 cuboctahedra, edges with four equivalent CrSm2Al8Cr2 cuboctahedra, faces with seven equivalent AlSm2Al6Cr4 cuboctahedra, and faces with eight equivalent CrSm2Al8Cr2 cuboctahedra. Both Al–Al bond lengths are 2.87 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1104931
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; Sm(Al2Cr)4; Al-Cr-Sm
OSTI Identifier:
1689164
DOI:
https://doi.org/10.17188/1689164

Citation Formats

The Materials Project. Materials Data on Sm(Al2Cr)4 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1689164.
The Materials Project. Materials Data on Sm(Al2Cr)4 by Materials Project. United States. doi:https://doi.org/10.17188/1689164
The Materials Project. 2018. "Materials Data on Sm(Al2Cr)4 by Materials Project". United States. doi:https://doi.org/10.17188/1689164. https://www.osti.gov/servlets/purl/1689164. Pub date:Thu Jul 19 00:00:00 EDT 2018
@article{osti_1689164,
title = {Materials Data on Sm(Al2Cr)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm(CrAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Sm–Cr bond lengths are 3.43 Å. There are four shorter (3.04 Å) and eight longer (3.25 Å) Sm–Al bond lengths. Cr is bonded to two equivalent Sm, two equivalent Cr, and eight Al atoms to form distorted CrSm2Al8Cr2 cuboctahedra that share corners with eight equivalent AlSm2Al6Cr4 cuboctahedra, corners with ten equivalent CrSm2Al8Cr2 cuboctahedra, edges with four equivalent CrSm2Al8Cr2 cuboctahedra, edges with four equivalent AlSm2Al6Cr4 cuboctahedra, faces with six equivalent CrSm2Al8Cr2 cuboctahedra, and faces with eight equivalent AlSm2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.54 Å. There are four shorter (2.59 Å) and four longer (2.70 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Sm, four equivalent Cr, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.91 Å. In the second Al site, Al is bonded to two equivalent Sm, four equivalent Cr, and six Al atoms to form distorted AlSm2Al6Cr4 cuboctahedra that share corners with eight equivalent CrSm2Al8Cr2 cuboctahedra, corners with ten equivalent AlSm2Al6Cr4 cuboctahedra, edges with three equivalent AlSm2Al6Cr4 cuboctahedra, edges with four equivalent CrSm2Al8Cr2 cuboctahedra, faces with seven equivalent AlSm2Al6Cr4 cuboctahedra, and faces with eight equivalent CrSm2Al8Cr2 cuboctahedra. Both Al–Al bond lengths are 2.87 Å.},
doi = {10.17188/1689164},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}