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

Abstract

Al8Cr4Y crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Y–Cr bond lengths are 3.40 Å. There are four shorter (3.01 Å) and eight longer (3.21 Å) Y–Al bond lengths. Cr is bonded to two equivalent Y, two equivalent Cr, and eight Al atoms to form distorted CrY2Al8Cr2 cuboctahedra that share corners with eight equivalent AlY2Al6Cr4 cuboctahedra, corners with ten equivalent CrY2Al8Cr2 cuboctahedra, edges with four equivalent CrY2Al8Cr2 cuboctahedra, edges with four equivalent AlY2Al6Cr4 cuboctahedra, faces with six equivalent CrY2Al8Cr2 cuboctahedra, and faces with eight equivalent AlY2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.53 Å. There are four shorter (2.57 Å) and four longer (2.68 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 Y, four equivalent Cr, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.91 Å. In the second Al site, Al is bonded to two equivalent Y, four equivalent Cr, and six Al atoms to form distorted AlY2Al6Cr4 cuboctahedra that share corners with eight equivalent CrY2Al8Cr2 cuboctahedra, cornersmore » with ten equivalent AlY2Al6Cr4 cuboctahedra, edges with three equivalent AlY2Al6Cr4 cuboctahedra, edges with four equivalent CrY2Al8Cr2 cuboctahedra, faces with seven equivalent AlY2Al6Cr4 cuboctahedra, and faces with eight equivalent CrY2Al8Cr2 cuboctahedra. Both Al–Al bond lengths are 2.81 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-30177
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; Y(Al2Cr)4; Al-Cr-Y
OSTI Identifier:
1204593
DOI:
https://doi.org/10.17188/1204593

Citation Formats

The Materials Project. Materials Data on Y(Al2Cr)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204593.
The Materials Project. Materials Data on Y(Al2Cr)4 by Materials Project. United States. doi:https://doi.org/10.17188/1204593
The Materials Project. 2020. "Materials Data on Y(Al2Cr)4 by Materials Project". United States. doi:https://doi.org/10.17188/1204593. https://www.osti.gov/servlets/purl/1204593. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1204593,
title = {Materials Data on Y(Al2Cr)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Al8Cr4Y crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Y–Cr bond lengths are 3.40 Å. There are four shorter (3.01 Å) and eight longer (3.21 Å) Y–Al bond lengths. Cr is bonded to two equivalent Y, two equivalent Cr, and eight Al atoms to form distorted CrY2Al8Cr2 cuboctahedra that share corners with eight equivalent AlY2Al6Cr4 cuboctahedra, corners with ten equivalent CrY2Al8Cr2 cuboctahedra, edges with four equivalent CrY2Al8Cr2 cuboctahedra, edges with four equivalent AlY2Al6Cr4 cuboctahedra, faces with six equivalent CrY2Al8Cr2 cuboctahedra, and faces with eight equivalent AlY2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.53 Å. There are four shorter (2.57 Å) and four longer (2.68 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 Y, four equivalent Cr, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.91 Å. In the second Al site, Al is bonded to two equivalent Y, four equivalent Cr, and six Al atoms to form distorted AlY2Al6Cr4 cuboctahedra that share corners with eight equivalent CrY2Al8Cr2 cuboctahedra, corners with ten equivalent AlY2Al6Cr4 cuboctahedra, edges with three equivalent AlY2Al6Cr4 cuboctahedra, edges with four equivalent CrY2Al8Cr2 cuboctahedra, faces with seven equivalent AlY2Al6Cr4 cuboctahedra, and faces with eight equivalent CrY2Al8Cr2 cuboctahedra. Both Al–Al bond lengths are 2.81 Å.},
doi = {10.17188/1204593},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}