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Title: Materials Data on Nd6Mg23C by Materials Project

Abstract

Mg23Nd6C crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to ten Mg and three equivalent Nd atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.45 Å. All Mg–Nd bond lengths are 3.73 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Nd atoms to form MgNd4Mg8 cuboctahedra that share corners with twelve MgNd4Mg8 cuboctahedra, edges with two equivalent CNd6 octahedra, and faces with sixteen MgNd4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.93 Å. All Mg–Nd bond lengths are 3.72 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Mg site, Mg is bonded to nine Mg and three equivalent Nd atoms to form MgNd3Mg9 cuboctahedra that share corners with twelve MgNd4Mg8 cuboctahedra, faces with twelve MgNd4Mg8 cuboctahedra, and a faceface with one CNd6 octahedra. All Mg–Mg bond lengths are 3.20 Å. All Mg–Nd bond lengths are 3.48 Å. Nd is bonded in a single-bond geometry to twelve Mg and one C atom. The Nd–C bond length ismore » 2.64 Å. C is bonded to six equivalent Nd atoms to form CNd6 octahedra that share edges with twelve equivalent MgNd4Mg8 cuboctahedra and faces with eight equivalent MgNd3Mg9 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1192447
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; Nd6Mg23C; C-Mg-Nd
OSTI Identifier:
1749463
DOI:
https://doi.org/10.17188/1749463

Citation Formats

The Materials Project. Materials Data on Nd6Mg23C by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749463.
The Materials Project. Materials Data on Nd6Mg23C by Materials Project. United States. doi:https://doi.org/10.17188/1749463
The Materials Project. 2020. "Materials Data on Nd6Mg23C by Materials Project". United States. doi:https://doi.org/10.17188/1749463. https://www.osti.gov/servlets/purl/1749463. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1749463,
title = {Materials Data on Nd6Mg23C by Materials Project},
author = {The Materials Project},
abstractNote = {Mg23Nd6C crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to ten Mg and three equivalent Nd atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.45 Å. All Mg–Nd bond lengths are 3.73 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Nd atoms to form MgNd4Mg8 cuboctahedra that share corners with twelve MgNd4Mg8 cuboctahedra, edges with two equivalent CNd6 octahedra, and faces with sixteen MgNd4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.93 Å. All Mg–Nd bond lengths are 3.72 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Mg site, Mg is bonded to nine Mg and three equivalent Nd atoms to form MgNd3Mg9 cuboctahedra that share corners with twelve MgNd4Mg8 cuboctahedra, faces with twelve MgNd4Mg8 cuboctahedra, and a faceface with one CNd6 octahedra. All Mg–Mg bond lengths are 3.20 Å. All Mg–Nd bond lengths are 3.48 Å. Nd is bonded in a single-bond geometry to twelve Mg and one C atom. The Nd–C bond length is 2.64 Å. C is bonded to six equivalent Nd atoms to form CNd6 octahedra that share edges with twelve equivalent MgNd4Mg8 cuboctahedra and faces with eight equivalent MgNd3Mg9 cuboctahedra.},
doi = {10.17188/1749463},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}