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Title: Materials Data on NbCo3 by Materials Project

Abstract

NbCo3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded to twelve Co atoms to form NbCo12 cuboctahedra that share corners with six equivalent NbCo12 cuboctahedra, corners with twelve CoNb4Co8 cuboctahedra, edges with eighteen CoNb4Co8 cuboctahedra, faces with eight equivalent NbCo12 cuboctahedra, and faces with twelve CoNb4Co8 cuboctahedra. There are six shorter (2.60 Å) and six longer (2.62 Å) Nb–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Nb and eight Co atoms to form distorted CoNb4Co8 cuboctahedra that share corners with four equivalent NbCo12 cuboctahedra, corners with fourteen CoNb4Co8 cuboctahedra, edges with six equivalent NbCo12 cuboctahedra, edges with twelve CoNb4Co8 cuboctahedra, faces with four equivalent NbCo12 cuboctahedra, and faces with sixteen CoNb4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.74 Å. In the second Co site, Co is bonded to four equivalent Nb and eight Co atoms to form distorted CoNb4Co8 cuboctahedra that share corners with four equivalent NbCo12 cuboctahedra, corners with fourteen CoNb4Co8 cuboctahedra, edges with six equivalent NbCo12 cuboctahedra, edges with twelve CoNb4Co8 cuboctahedra, faces with four equivalent NbCo12 cuboctahedra, and facesmore » with sixteen CoNb4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.74 Å. In the third Co site, Co is bonded to four equivalent Nb and eight Co atoms to form distorted CoNb4Co8 cuboctahedra that share corners with four equivalent NbCo12 cuboctahedra, corners with fourteen CoNb4Co8 cuboctahedra, edges with six equivalent NbCo12 cuboctahedra, edges with twelve CoNb4Co8 cuboctahedra, faces with four equivalent NbCo12 cuboctahedra, and faces with sixteen CoNb4Co8 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.74 Å) Co–Co bond lengths.« less

Publication Date:
Other Number(s):
mp-977426
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; NbCo3; Co-Nb
OSTI Identifier:
1315733
DOI:
https://doi.org/10.17188/1315733

Citation Formats

The Materials Project. Materials Data on NbCo3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1315733.
The Materials Project. Materials Data on NbCo3 by Materials Project. United States. doi:https://doi.org/10.17188/1315733
The Materials Project. 2020. "Materials Data on NbCo3 by Materials Project". United States. doi:https://doi.org/10.17188/1315733. https://www.osti.gov/servlets/purl/1315733. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1315733,
title = {Materials Data on NbCo3 by Materials Project},
author = {The Materials Project},
abstractNote = {NbCo3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded to twelve Co atoms to form NbCo12 cuboctahedra that share corners with six equivalent NbCo12 cuboctahedra, corners with twelve CoNb4Co8 cuboctahedra, edges with eighteen CoNb4Co8 cuboctahedra, faces with eight equivalent NbCo12 cuboctahedra, and faces with twelve CoNb4Co8 cuboctahedra. There are six shorter (2.60 Å) and six longer (2.62 Å) Nb–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Nb and eight Co atoms to form distorted CoNb4Co8 cuboctahedra that share corners with four equivalent NbCo12 cuboctahedra, corners with fourteen CoNb4Co8 cuboctahedra, edges with six equivalent NbCo12 cuboctahedra, edges with twelve CoNb4Co8 cuboctahedra, faces with four equivalent NbCo12 cuboctahedra, and faces with sixteen CoNb4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.74 Å. In the second Co site, Co is bonded to four equivalent Nb and eight Co atoms to form distorted CoNb4Co8 cuboctahedra that share corners with four equivalent NbCo12 cuboctahedra, corners with fourteen CoNb4Co8 cuboctahedra, edges with six equivalent NbCo12 cuboctahedra, edges with twelve CoNb4Co8 cuboctahedra, faces with four equivalent NbCo12 cuboctahedra, and faces with sixteen CoNb4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.74 Å. In the third Co site, Co is bonded to four equivalent Nb and eight Co atoms to form distorted CoNb4Co8 cuboctahedra that share corners with four equivalent NbCo12 cuboctahedra, corners with fourteen CoNb4Co8 cuboctahedra, edges with six equivalent NbCo12 cuboctahedra, edges with twelve CoNb4Co8 cuboctahedra, faces with four equivalent NbCo12 cuboctahedra, and faces with sixteen CoNb4Co8 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.74 Å) Co–Co bond lengths.},
doi = {10.17188/1315733},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}