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

Title: Materials Data on LaAl4Cu2Si by Materials Project

Abstract

LaCu2Al4Si crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Cu, ten Al, and two equivalent Si atoms. All La–Cu bond lengths are 3.26 Å. There are a spread of La–Al bond distances ranging from 3.19–3.45 Å. Both La–Si bond lengths are 3.30 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted body-centered cubic geometry to six Al and two equivalent Si atoms. There are a spread of Cu–Al bond distances ranging from 2.49–2.53 Å. Both Cu–Si bond lengths are 2.51 Å. In the second Cu site, Cu is bonded in a 3-coordinate geometry to four equivalent La, three Al, and two equivalent Si atoms. There are one shorter (2.40 Å) and two longer (2.47 Å) Cu–Al bond lengths. Both Cu–Si bond lengths are 2.47 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Cu, and four equivalent Al atoms. All Al–Al bond lengths are 2.99 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent La,more » two equivalent Cu, six Al, and one Si atom. Both Al–Al bond lengths are 2.68 Å. The Al–Si bond length is 2.68 Å. In the third Al site, Al is bonded to two equivalent La, four Cu, and four equivalent Si atoms to form a mixture of distorted corner and face-sharing AlLa2Cu4Si4 tetrahedra. All Al–Si bond lengths are 2.99 Å. In the fourth Al site, Al is bonded in a distorted single-bond geometry to four equivalent La, one Cu, and two equivalent Al atoms. Si is bonded in a 11-coordinate geometry to two equivalent La, four Cu, and five Al atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1222974
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; LaAl4Cu2Si; Al-Cu-La-Si
OSTI Identifier:
1695995
DOI:
https://doi.org/10.17188/1695995

Citation Formats

The Materials Project. Materials Data on LaAl4Cu2Si by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1695995.
The Materials Project. Materials Data on LaAl4Cu2Si by Materials Project. United States. doi:https://doi.org/10.17188/1695995
The Materials Project. 2019. "Materials Data on LaAl4Cu2Si by Materials Project". United States. doi:https://doi.org/10.17188/1695995. https://www.osti.gov/servlets/purl/1695995. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1695995,
title = {Materials Data on LaAl4Cu2Si by Materials Project},
author = {The Materials Project},
abstractNote = {LaCu2Al4Si crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Cu, ten Al, and two equivalent Si atoms. All La–Cu bond lengths are 3.26 Å. There are a spread of La–Al bond distances ranging from 3.19–3.45 Å. Both La–Si bond lengths are 3.30 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted body-centered cubic geometry to six Al and two equivalent Si atoms. There are a spread of Cu–Al bond distances ranging from 2.49–2.53 Å. Both Cu–Si bond lengths are 2.51 Å. In the second Cu site, Cu is bonded in a 3-coordinate geometry to four equivalent La, three Al, and two equivalent Si atoms. There are one shorter (2.40 Å) and two longer (2.47 Å) Cu–Al bond lengths. Both Cu–Si bond lengths are 2.47 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Cu, and four equivalent Al atoms. All Al–Al bond lengths are 2.99 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Cu, six Al, and one Si atom. Both Al–Al bond lengths are 2.68 Å. The Al–Si bond length is 2.68 Å. In the third Al site, Al is bonded to two equivalent La, four Cu, and four equivalent Si atoms to form a mixture of distorted corner and face-sharing AlLa2Cu4Si4 tetrahedra. All Al–Si bond lengths are 2.99 Å. In the fourth Al site, Al is bonded in a distorted single-bond geometry to four equivalent La, one Cu, and two equivalent Al atoms. Si is bonded in a 11-coordinate geometry to two equivalent La, four Cu, and five Al atoms.},
doi = {10.17188/1695995},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}