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Title: Materials Data on Nd2Ir7 by Materials Project

Abstract

Nd2Ir7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.09–3.38 Å. In the fourth Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. In the fifth Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. In the sixth Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. There are seven inequivalent Ir sites. In the first Ir site, Ir is bondedmore » to six equivalent Nd and six equivalent Ir atoms to form IrNd6Ir6 cuboctahedra that share corners with twelve equivalent IrNd5Ir7 cuboctahedra, edges with six equivalent IrNd6Ir6 cuboctahedra, and faces with eighteen equivalent IrNd5Ir7 cuboctahedra. All Ir–Ir bond lengths are 2.74 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Nd and six Ir atoms. There are three shorter (2.64 Å) and three longer (2.70 Å) Ir–Ir bond lengths. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Nd and six Ir atoms. There are three shorter (2.65 Å) and three longer (2.68 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to four equivalent Nd and eight Ir atoms to form a mixture of edge, face, and corner-sharing IrNd4Ir8 cuboctahedra. There are two shorter (2.68 Å) and four longer (2.69 Å) Ir–Ir bond lengths. In the fifth Ir site, Ir is bonded to four equivalent Nd and eight Ir atoms to form a mixture of edge, face, and corner-sharing IrNd4Ir8 cuboctahedra. Both Ir–Ir bond lengths are 2.69 Å. In the sixth Ir site, Ir is bonded to four equivalent Nd and eight Ir atoms to form a mixture of edge, face, and corner-sharing IrNd4Ir8 cuboctahedra. In the seventh Ir site, Ir is bonded to five Nd and seven Ir atoms to form distorted IrNd5Ir7 cuboctahedra that share corners with seventeen IrNd6Ir6 cuboctahedra, edges with eight IrNd4Ir8 cuboctahedra, and faces with fourteen IrNd6Ir6 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.70 Å) Ir–Ir bond lengths.« less

Publication Date:
Other Number(s):
mp-1188750
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; Nd2Ir7; Ir-Nd
OSTI Identifier:
1751340
DOI:
https://doi.org/10.17188/1751340

Citation Formats

The Materials Project. Materials Data on Nd2Ir7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751340.
The Materials Project. Materials Data on Nd2Ir7 by Materials Project. United States. doi:https://doi.org/10.17188/1751340
The Materials Project. 2020. "Materials Data on Nd2Ir7 by Materials Project". United States. doi:https://doi.org/10.17188/1751340. https://www.osti.gov/servlets/purl/1751340. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1751340,
title = {Materials Data on Nd2Ir7 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2Ir7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.09–3.38 Å. In the fourth Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. In the fifth Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. In the sixth Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. There are seven inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Nd and six equivalent Ir atoms to form IrNd6Ir6 cuboctahedra that share corners with twelve equivalent IrNd5Ir7 cuboctahedra, edges with six equivalent IrNd6Ir6 cuboctahedra, and faces with eighteen equivalent IrNd5Ir7 cuboctahedra. All Ir–Ir bond lengths are 2.74 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Nd and six Ir atoms. There are three shorter (2.64 Å) and three longer (2.70 Å) Ir–Ir bond lengths. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Nd and six Ir atoms. There are three shorter (2.65 Å) and three longer (2.68 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to four equivalent Nd and eight Ir atoms to form a mixture of edge, face, and corner-sharing IrNd4Ir8 cuboctahedra. There are two shorter (2.68 Å) and four longer (2.69 Å) Ir–Ir bond lengths. In the fifth Ir site, Ir is bonded to four equivalent Nd and eight Ir atoms to form a mixture of edge, face, and corner-sharing IrNd4Ir8 cuboctahedra. Both Ir–Ir bond lengths are 2.69 Å. In the sixth Ir site, Ir is bonded to four equivalent Nd and eight Ir atoms to form a mixture of edge, face, and corner-sharing IrNd4Ir8 cuboctahedra. In the seventh Ir site, Ir is bonded to five Nd and seven Ir atoms to form distorted IrNd5Ir7 cuboctahedra that share corners with seventeen IrNd6Ir6 cuboctahedra, edges with eight IrNd4Ir8 cuboctahedra, and faces with fourteen IrNd6Ir6 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.70 Å) Ir–Ir bond lengths.},
doi = {10.17188/1751340},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}