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Title: Materials Data on Nd23Mg4Ir7 by Materials Project

Abstract

Mg4Nd23Ir7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Nd atoms to form face-sharing MgNd9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. There are a spread of Mg–Nd bond distances ranging from 3.45–3.70 Å. In the second Mg site, Mg is bonded to three Mg and nine Nd atoms to form a mixture of face and corner-sharing MgNd9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–Nd bond distances ranging from 3.43–3.72 Å. There are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Ir atoms. Both Nd–Ir bond lengths are 2.90 Å. In the second Nd site, Nd is bonded in a distorted T-shaped geometry to three Ir atoms. There are two shorter (2.96 Å) and one longer (3.00 Å) Nd–Ir bond lengths. In the third Nd site, Nd is bonded in a bent 150 degrees geometry to two equivalent Mg and two Ir atoms. There are one shorter (2.84 Å) and one longermore » (2.91 Å) Nd–Ir bond lengths. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to three Mg and three Ir atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Nd–Ir bond lengths. In the fifth Nd site, Nd is bonded in a 3-coordinate geometry to one Mg and two equivalent Ir atoms. Both Nd–Ir bond lengths are 3.64 Å. In the sixth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All Nd–Ir bond lengths are 2.94 Å. In the seventh Nd site, Nd is bonded in a distorted water-like geometry to one Mg and four Ir atoms. There are two shorter (2.90 Å) and two longer (3.61 Å) Nd–Ir bond lengths. In the eighth Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Mg and two Ir atoms. There are one shorter (3.50 Å) and one longer (3.63 Å) Nd–Ir bond lengths. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ir atoms. All Nd–Ir bond lengths are 2.91 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight Nd atoms. In the third Ir site, Ir is bonded in a 6-coordinate geometry to nine Nd atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1210411
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; Nd23Mg4Ir7; Ir-Mg-Nd
OSTI Identifier:
1757926
DOI:
https://doi.org/10.17188/1757926

Citation Formats

The Materials Project. Materials Data on Nd23Mg4Ir7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757926.
The Materials Project. Materials Data on Nd23Mg4Ir7 by Materials Project. United States. doi:https://doi.org/10.17188/1757926
The Materials Project. 2020. "Materials Data on Nd23Mg4Ir7 by Materials Project". United States. doi:https://doi.org/10.17188/1757926. https://www.osti.gov/servlets/purl/1757926. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757926,
title = {Materials Data on Nd23Mg4Ir7 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg4Nd23Ir7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Nd atoms to form face-sharing MgNd9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. There are a spread of Mg–Nd bond distances ranging from 3.45–3.70 Å. In the second Mg site, Mg is bonded to three Mg and nine Nd atoms to form a mixture of face and corner-sharing MgNd9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–Nd bond distances ranging from 3.43–3.72 Å. There are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Ir atoms. Both Nd–Ir bond lengths are 2.90 Å. In the second Nd site, Nd is bonded in a distorted T-shaped geometry to three Ir atoms. There are two shorter (2.96 Å) and one longer (3.00 Å) Nd–Ir bond lengths. In the third Nd site, Nd is bonded in a bent 150 degrees geometry to two equivalent Mg and two Ir atoms. There are one shorter (2.84 Å) and one longer (2.91 Å) Nd–Ir bond lengths. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to three Mg and three Ir atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Nd–Ir bond lengths. In the fifth Nd site, Nd is bonded in a 3-coordinate geometry to one Mg and two equivalent Ir atoms. Both Nd–Ir bond lengths are 3.64 Å. In the sixth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All Nd–Ir bond lengths are 2.94 Å. In the seventh Nd site, Nd is bonded in a distorted water-like geometry to one Mg and four Ir atoms. There are two shorter (2.90 Å) and two longer (3.61 Å) Nd–Ir bond lengths. In the eighth Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Mg and two Ir atoms. There are one shorter (3.50 Å) and one longer (3.63 Å) Nd–Ir bond lengths. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ir atoms. All Nd–Ir bond lengths are 2.91 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight Nd atoms. In the third Ir site, Ir is bonded in a 6-coordinate geometry to nine Nd atoms.},
doi = {10.17188/1757926},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}