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Title: Materials Data on NdCuNi4 by Materials Project

Abstract

NdNi4Cu crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Cu atoms. There are a spread of Nd–Ni bond distances ranging from 2.81–3.20 Å. All Nd–Cu bond lengths are 3.18 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd, four equivalent Ni, and two equivalent Cu atoms. All Ni–Ni bond lengths are 2.44 Å. Both Ni–Cu bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to four equivalent Nd, six Ni, and two equivalent Cu atoms to form NiNd4Cu2Ni6 cuboctahedra that share corners with four equivalent CuNd4Ni8 cuboctahedra, corners with twelve equivalent NiNd4Cu2Ni6 cuboctahedra, edges with four equivalent CuNd4Ni8 cuboctahedra, edges with six equivalent NiNd4Cu2Ni6 cuboctahedra, faces with four equivalent CuNd4Ni8 cuboctahedra, and faces with six equivalent NiNd4Cu2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.47 Å. Both Ni–Cu bond lengths are 2.49 Å. Cu is bonded to four equivalent Nd and eight Ni atoms to form CuNd4Ni8 cuboctahedra that share corners with eight equivalent NiNd4Cu2Ni6 cuboctahedra, corners with eight equivalent CuNd4Ni8 cuboctahedra, edges with two equivalent CuNd4Ni8more » cuboctahedra, edges with eight equivalent NiNd4Cu2Ni6 cuboctahedra, faces with two equivalent CuNd4Ni8 cuboctahedra, and faces with eight equivalent NiNd4Cu2Ni6 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1220204
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NdCuNi4; Cu-Nd-Ni
OSTI Identifier:
1726839
DOI:
https://doi.org/10.17188/1726839

Citation Formats

The Materials Project. Materials Data on NdCuNi4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1726839.
The Materials Project. Materials Data on NdCuNi4 by Materials Project. United States. doi:https://doi.org/10.17188/1726839
The Materials Project. 2020. "Materials Data on NdCuNi4 by Materials Project". United States. doi:https://doi.org/10.17188/1726839. https://www.osti.gov/servlets/purl/1726839. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1726839,
title = {Materials Data on NdCuNi4 by Materials Project},
author = {The Materials Project},
abstractNote = {NdNi4Cu crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Cu atoms. There are a spread of Nd–Ni bond distances ranging from 2.81–3.20 Å. All Nd–Cu bond lengths are 3.18 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd, four equivalent Ni, and two equivalent Cu atoms. All Ni–Ni bond lengths are 2.44 Å. Both Ni–Cu bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to four equivalent Nd, six Ni, and two equivalent Cu atoms to form NiNd4Cu2Ni6 cuboctahedra that share corners with four equivalent CuNd4Ni8 cuboctahedra, corners with twelve equivalent NiNd4Cu2Ni6 cuboctahedra, edges with four equivalent CuNd4Ni8 cuboctahedra, edges with six equivalent NiNd4Cu2Ni6 cuboctahedra, faces with four equivalent CuNd4Ni8 cuboctahedra, and faces with six equivalent NiNd4Cu2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.47 Å. Both Ni–Cu bond lengths are 2.49 Å. Cu is bonded to four equivalent Nd and eight Ni atoms to form CuNd4Ni8 cuboctahedra that share corners with eight equivalent NiNd4Cu2Ni6 cuboctahedra, corners with eight equivalent CuNd4Ni8 cuboctahedra, edges with two equivalent CuNd4Ni8 cuboctahedra, edges with eight equivalent NiNd4Cu2Ni6 cuboctahedra, faces with two equivalent CuNd4Ni8 cuboctahedra, and faces with eight equivalent NiNd4Cu2Ni6 cuboctahedra.},
doi = {10.17188/1726839},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}