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Title: Materials Data on NdNi3 by Materials Project

Abstract

NdNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.89–3.16 Å. In the second Nd site, Nd is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.89 Å) and twelve longer (3.21 Å) Nd–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Nd and seven Ni atoms to form a mixture of edge, face, and corner-sharing NiNd5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.56 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Ni atoms. In the third Ni site, Ni is bonded to six equivalent Nd and six equivalent Ni atoms to form NiNd6Ni6 cuboctahedra that share corners with twelve equivalent NiNd5Ni7 cuboctahedra, edges with six equivalent NiNd6Ni6 cuboctahedra, and faces with eighteen equivalent NiNd5Ni7 cuboctahedra.

Publication Date:
Other Number(s):
mp-1095561
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; NdNi3; Nd-Ni
OSTI Identifier:
1685548
DOI:
https://doi.org/10.17188/1685548

Citation Formats

The Materials Project. Materials Data on NdNi3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685548.
The Materials Project. Materials Data on NdNi3 by Materials Project. United States. doi:https://doi.org/10.17188/1685548
The Materials Project. 2020. "Materials Data on NdNi3 by Materials Project". United States. doi:https://doi.org/10.17188/1685548. https://www.osti.gov/servlets/purl/1685548. Pub date:Sun Apr 26 00:00:00 EDT 2020
@article{osti_1685548,
title = {Materials Data on NdNi3 by Materials Project},
author = {The Materials Project},
abstractNote = {NdNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.89–3.16 Å. In the second Nd site, Nd is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.89 Å) and twelve longer (3.21 Å) Nd–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Nd and seven Ni atoms to form a mixture of edge, face, and corner-sharing NiNd5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.56 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Ni atoms. In the third Ni site, Ni is bonded to six equivalent Nd and six equivalent Ni atoms to form NiNd6Ni6 cuboctahedra that share corners with twelve equivalent NiNd5Ni7 cuboctahedra, edges with six equivalent NiNd6Ni6 cuboctahedra, and faces with eighteen equivalent NiNd5Ni7 cuboctahedra.},
doi = {10.17188/1685548},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}