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Title: Materials Data on Nd2Ni7 by Materials Project

Abstract

Nd2Ni7 crystallizes in the hexagonal P6_3/mmc 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 2.88–3.22 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.90–3.30 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six Ni atoms. There are three shorter (2.45 Å) and three longer (2.48 Å) Ni–Ni bond lengths. In the second 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. All Ni–Ni bond lengths are 2.58 Å. In the third Ni site, Ni is bonded to four equivalent Nd and eight Ni atoms to form NiNd4Ni8 cuboctahedra that share corners with sixteen NiNd5Ni7 cuboctahedra, edges with ten NiNd5Ni7 cuboctahedra, and faces with ten NiNd4Ni8more » cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.52 Å. In the fourth Ni site, Ni is bonded to five Nd and seven Ni atoms to form distorted NiNd5Ni7 cuboctahedra that share corners with seventeen NiNd6Ni6 cuboctahedra, edges with eight NiNd4Ni8 cuboctahedra, and faces with fourteen NiNd6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.52 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six Ni atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1202657
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; Nd2Ni7; Nd-Ni
OSTI Identifier:
1680777
DOI:
https://doi.org/10.17188/1680777

Citation Formats

The Materials Project. Materials Data on Nd2Ni7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1680777.
The Materials Project. Materials Data on Nd2Ni7 by Materials Project. United States. doi:https://doi.org/10.17188/1680777
The Materials Project. 2019. "Materials Data on Nd2Ni7 by Materials Project". United States. doi:https://doi.org/10.17188/1680777. https://www.osti.gov/servlets/purl/1680777. Pub date:Wed Feb 06 00:00:00 EST 2019
@article{osti_1680777,
title = {Materials Data on Nd2Ni7 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2Ni7 crystallizes in the hexagonal P6_3/mmc 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 2.88–3.22 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.90–3.30 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six Ni atoms. There are three shorter (2.45 Å) and three longer (2.48 Å) Ni–Ni bond lengths. In the second 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. All Ni–Ni bond lengths are 2.58 Å. In the third Ni site, Ni is bonded to four equivalent Nd and eight Ni atoms to form NiNd4Ni8 cuboctahedra that share corners with sixteen NiNd5Ni7 cuboctahedra, edges with ten NiNd5Ni7 cuboctahedra, and faces with ten NiNd4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.52 Å. In the fourth Ni site, Ni is bonded to five Nd and seven Ni atoms to form distorted NiNd5Ni7 cuboctahedra that share corners with seventeen NiNd6Ni6 cuboctahedra, edges with eight NiNd4Ni8 cuboctahedra, and faces with fourteen NiNd6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.52 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six Ni atoms.},
doi = {10.17188/1680777},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {2}
}