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Title: Materials Data on Nd3Er by Materials Project

Abstract

ErNd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Nd atoms to form ErNd12 cuboctahedra that share corners with six equivalent ErNd12 cuboctahedra, corners with twelve equivalent NdNd8Er4 cuboctahedra, edges with eighteen NdNd8Er4 cuboctahedra, faces with eight ErNd12 cuboctahedra, and faces with twelve NdNd8Er4 cuboctahedra. There are six shorter (3.65 Å) and six longer (3.67 Å) Er–Nd bond lengths. In the second Er site, Er is bonded to twelve Nd atoms to form ErNd12 cuboctahedra that share corners with six equivalent ErNd12 cuboctahedra, corners with twelve equivalent NdNd8Er4 cuboctahedra, edges with eighteen NdNd8Er4 cuboctahedra, faces with eight ErNd12 cuboctahedra, and faces with twelve NdNd8Er4 cuboctahedra. There are six shorter (3.65 Å) and six longer (3.67 Å) Er–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four Er and eight Nd atoms to form NdNd8Er4 cuboctahedra that share corners with four equivalent ErNd12 cuboctahedra, corners with fourteen equivalent NdNd8Er4 cuboctahedra, edges with six ErNd12 cuboctahedra, edges with twelve NdNd8Er4 cuboctahedra, faces with four ErNd12 cuboctahedra, and faces withmore » sixteen NdNd8Er4 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.64–3.71 Å. In the second Nd site, Nd is bonded to four Er and eight Nd atoms to form NdNd8Er4 cuboctahedra that share corners with four equivalent ErNd12 cuboctahedra, corners with fourteen equivalent NdNd8Er4 cuboctahedra, edges with six ErNd12 cuboctahedra, edges with twelve NdNd8Er4 cuboctahedra, faces with four ErNd12 cuboctahedra, and faces with sixteen NdNd8Er4 cuboctahedra. There are two shorter (3.65 Å) and two longer (3.69 Å) Nd–Nd bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1186267
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; Nd3Er; Er-Nd
OSTI Identifier:
1663579
DOI:
https://doi.org/10.17188/1663579

Citation Formats

The Materials Project. Materials Data on Nd3Er by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663579.
The Materials Project. Materials Data on Nd3Er by Materials Project. United States. doi:https://doi.org/10.17188/1663579
The Materials Project. 2020. "Materials Data on Nd3Er by Materials Project". United States. doi:https://doi.org/10.17188/1663579. https://www.osti.gov/servlets/purl/1663579. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1663579,
title = {Materials Data on Nd3Er by Materials Project},
author = {The Materials Project},
abstractNote = {ErNd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Nd atoms to form ErNd12 cuboctahedra that share corners with six equivalent ErNd12 cuboctahedra, corners with twelve equivalent NdNd8Er4 cuboctahedra, edges with eighteen NdNd8Er4 cuboctahedra, faces with eight ErNd12 cuboctahedra, and faces with twelve NdNd8Er4 cuboctahedra. There are six shorter (3.65 Å) and six longer (3.67 Å) Er–Nd bond lengths. In the second Er site, Er is bonded to twelve Nd atoms to form ErNd12 cuboctahedra that share corners with six equivalent ErNd12 cuboctahedra, corners with twelve equivalent NdNd8Er4 cuboctahedra, edges with eighteen NdNd8Er4 cuboctahedra, faces with eight ErNd12 cuboctahedra, and faces with twelve NdNd8Er4 cuboctahedra. There are six shorter (3.65 Å) and six longer (3.67 Å) Er–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four Er and eight Nd atoms to form NdNd8Er4 cuboctahedra that share corners with four equivalent ErNd12 cuboctahedra, corners with fourteen equivalent NdNd8Er4 cuboctahedra, edges with six ErNd12 cuboctahedra, edges with twelve NdNd8Er4 cuboctahedra, faces with four ErNd12 cuboctahedra, and faces with sixteen NdNd8Er4 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.64–3.71 Å. In the second Nd site, Nd is bonded to four Er and eight Nd atoms to form NdNd8Er4 cuboctahedra that share corners with four equivalent ErNd12 cuboctahedra, corners with fourteen equivalent NdNd8Er4 cuboctahedra, edges with six ErNd12 cuboctahedra, edges with twelve NdNd8Er4 cuboctahedra, faces with four ErNd12 cuboctahedra, and faces with sixteen NdNd8Er4 cuboctahedra. There are two shorter (3.65 Å) and two longer (3.69 Å) Nd–Nd bond lengths.},
doi = {10.17188/1663579},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}