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Title: Materials Data on NdIr3 by Materials Project

Abstract

NdIr3 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 Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.39 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are six shorter (3.11 Å) and twelve longer (3.44 Å) Nd–Ir bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to five Nd and seven Ir atoms to form a mixture of edge, face, and corner-sharing IrNd5Ir7 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.63–2.76 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Ir atoms. In the third 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.

Authors:
Publication Date:
Other Number(s):
mp-1101882
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; NdIr3; Ir-Nd
OSTI Identifier:
1746669
DOI:
https://doi.org/10.17188/1746669

Citation Formats

The Materials Project. Materials Data on NdIr3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746669.
The Materials Project. Materials Data on NdIr3 by Materials Project. United States. doi:https://doi.org/10.17188/1746669
The Materials Project. 2020. "Materials Data on NdIr3 by Materials Project". United States. doi:https://doi.org/10.17188/1746669. https://www.osti.gov/servlets/purl/1746669. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1746669,
title = {Materials Data on NdIr3 by Materials Project},
author = {The Materials Project},
abstractNote = {NdIr3 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 Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.39 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are six shorter (3.11 Å) and twelve longer (3.44 Å) Nd–Ir bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to five Nd and seven Ir atoms to form a mixture of edge, face, and corner-sharing IrNd5Ir7 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.63–2.76 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Ir atoms. In the third 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.},
doi = {10.17188/1746669},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}