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Title: Materials Data on Mg14NbC by Materials Project

Abstract

Mg14NbC crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with six equivalent MgMg10Nb2 cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with eight MgMg10Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with six MgMg10Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.21 Å. Both Mg–Nb bond lengths are 3.12 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.18 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are four shorter (2.98 Å) and two longer (3.07 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Nb, and one C atom. Both Mg–Mg bond lengths are 3.13 Å. The Mg–Nb bond length is 3.05 Å. The Mg–C bond length is 2.85 Å. In the fifth Mg site, Mg is bonded to twelve Mgmore » atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six equivalent MgMg10Nb2 cuboctahedra, faces with three equivalent NbMg12 cuboctahedra, and faces with five MgMg10Nb2 cuboctahedra. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with six equivalent NbMg12 cuboctahedra, edges with six equivalent MgMg10Nb2 cuboctahedra, and faces with twelve MgMg10Nb2 cuboctahedra. C is bonded in a 6-coordinate geometry to six equivalent Mg atoms.« less

Publication Date:
Other Number(s):
mp-1026534
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; Mg14NbC; C-Mg-Nb
OSTI Identifier:
1672027
DOI:
https://doi.org/10.17188/1672027

Citation Formats

The Materials Project. Materials Data on Mg14NbC by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1672027.
The Materials Project. Materials Data on Mg14NbC by Materials Project. United States. doi:https://doi.org/10.17188/1672027
The Materials Project. 2017. "Materials Data on Mg14NbC by Materials Project". United States. doi:https://doi.org/10.17188/1672027. https://www.osti.gov/servlets/purl/1672027. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1672027,
title = {Materials Data on Mg14NbC by Materials Project},
author = {The Materials Project},
abstractNote = {Mg14NbC crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with six equivalent MgMg10Nb2 cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with eight MgMg10Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with six MgMg10Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.21 Å. Both Mg–Nb bond lengths are 3.12 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.18 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are four shorter (2.98 Å) and two longer (3.07 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Nb, and one C atom. Both Mg–Mg bond lengths are 3.13 Å. The Mg–Nb bond length is 3.05 Å. The Mg–C bond length is 2.85 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six equivalent MgMg10Nb2 cuboctahedra, faces with three equivalent NbMg12 cuboctahedra, and faces with five MgMg10Nb2 cuboctahedra. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with six equivalent NbMg12 cuboctahedra, edges with six equivalent MgMg10Nb2 cuboctahedra, and faces with twelve MgMg10Nb2 cuboctahedra. C is bonded in a 6-coordinate geometry to six equivalent Mg atoms.},
doi = {10.17188/1672027},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}