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Title: Materials Data on Mg6NbCo by Materials Project

Abstract

Mg6NbCo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Nb, and two equivalent Co atoms to form distorted MgMg8Nb2Co2 cuboctahedra that share corners with four equivalent NbMg10Co2 cuboctahedra, corners with four equivalent CoMg10Nb2 cuboctahedra, corners with ten equivalent MgMg8Nb2Co2 cuboctahedra, edges with two equivalent NbMg10Co2 cuboctahedra, edges with two equivalent CoMg10Nb2 cuboctahedra, edges with six MgMg8Nb2Co2 cuboctahedra, faces with two equivalent NbMg10Co2 cuboctahedra, faces with two equivalent CoMg10Nb2 cuboctahedra, and faces with six MgMg8Nb2Co2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.88–3.11 Å. There are one shorter (3.08 Å) and one longer (3.13 Å) Mg–Nb bond lengths. There are one shorter (2.98 Å) and one longer (3.22 Å) Mg–Co bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Nb, and two equivalent Co atoms. There are a spread of Mg–Mg bond distances ranging from 2.85–3.36 Å. Both Mg–Nb bond lengths are 3.00 Å. Both Mg–Co bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a distorted bent 120 degreesmore » geometry to ten Mg and two equivalent Co atoms. Both Mg–Mg bond lengths are 2.91 Å. Both Mg–Co bond lengths are 2.87 Å. In the fourth 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 four equivalent NbMg10Co2 cuboctahedra, edges with eight equivalent MgMg8Nb2Co2 cuboctahedra, faces with two equivalent NbMg10Co2 cuboctahedra, faces with six MgMg8Nb2Co2 cuboctahedra, and faces with six equivalent CoMg10Nb2 cuboctahedra. Both Mg–Nb bond lengths are 2.91 Å. Nb is bonded to ten Mg and two equivalent Co atoms to form NbMg10Co2 cuboctahedra that share corners with four equivalent CoMg10Nb2 cuboctahedra, corners with six equivalent NbMg10Co2 cuboctahedra, corners with eight equivalent MgMg8Nb2Co2 cuboctahedra, edges with two equivalent CoMg10Nb2 cuboctahedra, edges with eight MgMg8Nb2Co2 cuboctahedra, faces with two equivalent NbMg10Co2 cuboctahedra, faces with two equivalent CoMg10Nb2 cuboctahedra, and faces with six MgMg8Nb2Co2 cuboctahedra. Both Nb–Co bond lengths are 2.90 Å. Co is bonded to ten Mg and two equivalent Nb atoms to form CoMg10Nb2 cuboctahedra that share corners with four equivalent NbMg10Co2 cuboctahedra, corners with six equivalent CoMg10Nb2 cuboctahedra, corners with eight equivalent MgMg8Nb2Co2 cuboctahedra, edges with two equivalent NbMg10Co2 cuboctahedra, edges with four equivalent MgMg8Nb2Co2 cuboctahedra, faces with two equivalent NbMg10Co2 cuboctahedra, faces with two equivalent CoMg10Nb2 cuboctahedra, and faces with ten MgMg8Nb2Co2 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1022047
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; Mg6NbCo; Co-Mg-Nb
OSTI Identifier:
1672040
DOI:
https://doi.org/10.17188/1672040

Citation Formats

The Materials Project. Materials Data on Mg6NbCo by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1672040.
The Materials Project. Materials Data on Mg6NbCo by Materials Project. United States. doi:https://doi.org/10.17188/1672040
The Materials Project. 2017. "Materials Data on Mg6NbCo by Materials Project". United States. doi:https://doi.org/10.17188/1672040. https://www.osti.gov/servlets/purl/1672040. Pub date:Fri Apr 14 00:00:00 EDT 2017
@article{osti_1672040,
title = {Materials Data on Mg6NbCo by Materials Project},
author = {The Materials Project},
abstractNote = {Mg6NbCo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Nb, and two equivalent Co atoms to form distorted MgMg8Nb2Co2 cuboctahedra that share corners with four equivalent NbMg10Co2 cuboctahedra, corners with four equivalent CoMg10Nb2 cuboctahedra, corners with ten equivalent MgMg8Nb2Co2 cuboctahedra, edges with two equivalent NbMg10Co2 cuboctahedra, edges with two equivalent CoMg10Nb2 cuboctahedra, edges with six MgMg8Nb2Co2 cuboctahedra, faces with two equivalent NbMg10Co2 cuboctahedra, faces with two equivalent CoMg10Nb2 cuboctahedra, and faces with six MgMg8Nb2Co2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.88–3.11 Å. There are one shorter (3.08 Å) and one longer (3.13 Å) Mg–Nb bond lengths. There are one shorter (2.98 Å) and one longer (3.22 Å) Mg–Co bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Nb, and two equivalent Co atoms. There are a spread of Mg–Mg bond distances ranging from 2.85–3.36 Å. Both Mg–Nb bond lengths are 3.00 Å. Both Mg–Co bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a distorted bent 120 degrees geometry to ten Mg and two equivalent Co atoms. Both Mg–Mg bond lengths are 2.91 Å. Both Mg–Co bond lengths are 2.87 Å. In the fourth 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 four equivalent NbMg10Co2 cuboctahedra, edges with eight equivalent MgMg8Nb2Co2 cuboctahedra, faces with two equivalent NbMg10Co2 cuboctahedra, faces with six MgMg8Nb2Co2 cuboctahedra, and faces with six equivalent CoMg10Nb2 cuboctahedra. Both Mg–Nb bond lengths are 2.91 Å. Nb is bonded to ten Mg and two equivalent Co atoms to form NbMg10Co2 cuboctahedra that share corners with four equivalent CoMg10Nb2 cuboctahedra, corners with six equivalent NbMg10Co2 cuboctahedra, corners with eight equivalent MgMg8Nb2Co2 cuboctahedra, edges with two equivalent CoMg10Nb2 cuboctahedra, edges with eight MgMg8Nb2Co2 cuboctahedra, faces with two equivalent NbMg10Co2 cuboctahedra, faces with two equivalent CoMg10Nb2 cuboctahedra, and faces with six MgMg8Nb2Co2 cuboctahedra. Both Nb–Co bond lengths are 2.90 Å. Co is bonded to ten Mg and two equivalent Nb atoms to form CoMg10Nb2 cuboctahedra that share corners with four equivalent NbMg10Co2 cuboctahedra, corners with six equivalent CoMg10Nb2 cuboctahedra, corners with eight equivalent MgMg8Nb2Co2 cuboctahedra, edges with two equivalent NbMg10Co2 cuboctahedra, edges with four equivalent MgMg8Nb2Co2 cuboctahedra, faces with two equivalent NbMg10Co2 cuboctahedra, faces with two equivalent CoMg10Nb2 cuboctahedra, and faces with ten MgMg8Nb2Co2 cuboctahedra.},
doi = {10.17188/1672040},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {4}
}