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Title: Materials Data on LaCuNi4 by Materials Project

Abstract

LaNi4Cu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Cu atoms. There are three shorter (2.90 Å) and twelve longer (3.21 Å) La–Ni bond lengths. All La–Cu bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent La, six equivalent Ni, and three equivalent Cu atoms to form distorted NiLa3Cu3Ni6 cuboctahedra that share corners with nine equivalent CuLa3Ni9 cuboctahedra, corners with twelve equivalent NiLa4Cu2Ni6 cuboctahedra, edges with six equivalent NiLa3Cu3Ni6 cuboctahedra, faces with three equivalent CuLa3Ni9 cuboctahedra, and faces with twenty NiLa3Cu3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. All Ni–Cu bond lengths are 2.90 Å. In the second Ni site, Ni is bonded to four equivalent La, six Ni, and two equivalent Cu atoms to form NiLa4Cu2Ni6 cuboctahedra that share corners with four equivalent CuLa3Ni9 cuboctahedra, corners with twenty NiLa3Cu3Ni6 cuboctahedra, edges with ten equivalent NiLa4Cu2Ni6 cuboctahedra, faces with six equivalent CuLa3Ni9 cuboctahedra, and faces with sixteen NiLa3Cu3Ni6 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.53 Å) Ni–Ni bond lengths. Both Ni–Cu bond lengths are 2.47 Å.more » Cu is bonded to three equivalent La and nine Ni atoms to form distorted CuLa3Ni9 cuboctahedra that share corners with twenty-one NiLa3Cu3Ni6 cuboctahedra, edges with six equivalent CuLa3Ni9 cuboctahedra, faces with two equivalent CuLa3Ni9 cuboctahedra, and faces with twenty-one NiLa3Cu3Ni6 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1222960
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; LaCuNi4; Cu-La-Ni
OSTI Identifier:
1741706
DOI:
https://doi.org/10.17188/1741706

Citation Formats

The Materials Project. Materials Data on LaCuNi4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741706.
The Materials Project. Materials Data on LaCuNi4 by Materials Project. United States. doi:https://doi.org/10.17188/1741706
The Materials Project. 2020. "Materials Data on LaCuNi4 by Materials Project". United States. doi:https://doi.org/10.17188/1741706. https://www.osti.gov/servlets/purl/1741706. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1741706,
title = {Materials Data on LaCuNi4 by Materials Project},
author = {The Materials Project},
abstractNote = {LaNi4Cu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Cu atoms. There are three shorter (2.90 Å) and twelve longer (3.21 Å) La–Ni bond lengths. All La–Cu bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent La, six equivalent Ni, and three equivalent Cu atoms to form distorted NiLa3Cu3Ni6 cuboctahedra that share corners with nine equivalent CuLa3Ni9 cuboctahedra, corners with twelve equivalent NiLa4Cu2Ni6 cuboctahedra, edges with six equivalent NiLa3Cu3Ni6 cuboctahedra, faces with three equivalent CuLa3Ni9 cuboctahedra, and faces with twenty NiLa3Cu3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. All Ni–Cu bond lengths are 2.90 Å. In the second Ni site, Ni is bonded to four equivalent La, six Ni, and two equivalent Cu atoms to form NiLa4Cu2Ni6 cuboctahedra that share corners with four equivalent CuLa3Ni9 cuboctahedra, corners with twenty NiLa3Cu3Ni6 cuboctahedra, edges with ten equivalent NiLa4Cu2Ni6 cuboctahedra, faces with six equivalent CuLa3Ni9 cuboctahedra, and faces with sixteen NiLa3Cu3Ni6 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.53 Å) Ni–Ni bond lengths. Both Ni–Cu bond lengths are 2.47 Å. Cu is bonded to three equivalent La and nine Ni atoms to form distorted CuLa3Ni9 cuboctahedra that share corners with twenty-one NiLa3Cu3Ni6 cuboctahedra, edges with six equivalent CuLa3Ni9 cuboctahedra, faces with two equivalent CuLa3Ni9 cuboctahedra, and faces with twenty-one NiLa3Cu3Ni6 cuboctahedra.},
doi = {10.17188/1741706},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}