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Title: Materials Data on MgNb2 by Materials Project

Abstract

MgNb2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Nb atoms to form distorted MgMg6Nb6 cuboctahedra that share corners with six equivalent MgMg6Nb6 cuboctahedra, corners with twelve equivalent NbMg3Nb9 cuboctahedra, edges with six equivalent MgMg6Nb6 cuboctahedra, edges with twelve equivalent NbMg3Nb9 cuboctahedra, faces with six equivalent MgMg6Nb6 cuboctahedra, and faces with fourteen equivalent NbMg3Nb9 cuboctahedra. There are two shorter (2.77 Å) and four longer (3.05 Å) Mg–Mg bond lengths. There are two shorter (3.05 Å) and four longer (3.12 Å) Mg–Nb bond lengths. Nb is bonded to three equivalent Mg and nine equivalent Nb atoms to form distorted NbMg3Nb9 cuboctahedra that share corners with six equivalent MgMg6Nb6 cuboctahedra, corners with nine equivalent NbMg3Nb9 cuboctahedra, edges with six equivalent MgMg6Nb6 cuboctahedra, edges with fifteen equivalent NbMg3Nb9 cuboctahedra, faces with seven equivalent MgMg6Nb6 cuboctahedra, and faces with twelve equivalent NbMg3Nb9 cuboctahedra. There are a spread of Nb–Nb bond distances ranging from 2.77–3.22 Å.

Authors:
Publication Date:
Other Number(s):
mp-1063020
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; MgNb2; Mg-Nb
OSTI Identifier:
1746388
DOI:
https://doi.org/10.17188/1746388

Citation Formats

The Materials Project. Materials Data on MgNb2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746388.
The Materials Project. Materials Data on MgNb2 by Materials Project. United States. doi:https://doi.org/10.17188/1746388
The Materials Project. 2020. "Materials Data on MgNb2 by Materials Project". United States. doi:https://doi.org/10.17188/1746388. https://www.osti.gov/servlets/purl/1746388. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1746388,
title = {Materials Data on MgNb2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgNb2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Nb atoms to form distorted MgMg6Nb6 cuboctahedra that share corners with six equivalent MgMg6Nb6 cuboctahedra, corners with twelve equivalent NbMg3Nb9 cuboctahedra, edges with six equivalent MgMg6Nb6 cuboctahedra, edges with twelve equivalent NbMg3Nb9 cuboctahedra, faces with six equivalent MgMg6Nb6 cuboctahedra, and faces with fourteen equivalent NbMg3Nb9 cuboctahedra. There are two shorter (2.77 Å) and four longer (3.05 Å) Mg–Mg bond lengths. There are two shorter (3.05 Å) and four longer (3.12 Å) Mg–Nb bond lengths. Nb is bonded to three equivalent Mg and nine equivalent Nb atoms to form distorted NbMg3Nb9 cuboctahedra that share corners with six equivalent MgMg6Nb6 cuboctahedra, corners with nine equivalent NbMg3Nb9 cuboctahedra, edges with six equivalent MgMg6Nb6 cuboctahedra, edges with fifteen equivalent NbMg3Nb9 cuboctahedra, faces with seven equivalent MgMg6Nb6 cuboctahedra, and faces with twelve equivalent NbMg3Nb9 cuboctahedra. There are a spread of Nb–Nb bond distances ranging from 2.77–3.22 Å.},
doi = {10.17188/1746388},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}