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Title: Materials Data on NbCo3 by Materials Project

Abstract

NbCo3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 10-coordinate geometry to three equivalent Nb and thirteen Co atoms. All Nb–Nb bond lengths are 2.99 Å. There are a spread of Nb–Co bond distances ranging from 2.67–2.97 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to one Nb and fifteen Co atoms. The Nb–Nb bond length is 2.94 Å. There are a spread of Nb–Co bond distances ranging from 2.68–2.84 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. There are a spread of Nb–Co bond distances ranging from 2.75–2.83 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to five Nb and seven Co atoms to form a mixture of edge, face, and corner-sharing CoNb5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.70 Å. In the second Co site, Co is bonded to four Nb and eight Co atoms to form a mixture of distorted edge, face, and corner-sharing CoNb4Co8 cuboctahedra. There are amore » spread of Co–Co bond distances ranging from 2.33–2.80 Å. In the third Co site, Co is bonded in a 4-coordinate geometry to four Nb and twelve Co atoms. All Co–Co bond lengths are 2.75 Å. In the fourth Co site, Co is bonded to three equivalent Nb and nine Co atoms to form CoNb3Co9 cuboctahedra that share corners with fifteen CoNb5Co7 cuboctahedra, edges with six equivalent CoNb3Co9 cuboctahedra, and faces with nineteen CoNb5Co7 cuboctahedra. In the fifth Co site, Co is bonded to six Nb and six Co atoms to form CoNb6Co6 cuboctahedra that share corners with fifteen CoNb5Co7 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with nineteen CoNb5Co7 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-570557
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:
1275776
DOI:
https://doi.org/10.17188/1275776

Citation Formats

The Materials Project. Materials Data on NbCo3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275776.
The Materials Project. Materials Data on NbCo3 by Materials Project. United States. doi:https://doi.org/10.17188/1275776
The Materials Project. 2020. "Materials Data on NbCo3 by Materials Project". United States. doi:https://doi.org/10.17188/1275776. https://www.osti.gov/servlets/purl/1275776. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1275776,
title = {Materials Data on NbCo3 by Materials Project},
author = {The Materials Project},
abstractNote = {NbCo3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 10-coordinate geometry to three equivalent Nb and thirteen Co atoms. All Nb–Nb bond lengths are 2.99 Å. There are a spread of Nb–Co bond distances ranging from 2.67–2.97 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to one Nb and fifteen Co atoms. The Nb–Nb bond length is 2.94 Å. There are a spread of Nb–Co bond distances ranging from 2.68–2.84 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. There are a spread of Nb–Co bond distances ranging from 2.75–2.83 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to five Nb and seven Co atoms to form a mixture of edge, face, and corner-sharing CoNb5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.70 Å. In the second Co site, Co is bonded to four Nb and eight Co atoms to form a mixture of distorted edge, face, and corner-sharing CoNb4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.33–2.80 Å. In the third Co site, Co is bonded in a 4-coordinate geometry to four Nb and twelve Co atoms. All Co–Co bond lengths are 2.75 Å. In the fourth Co site, Co is bonded to three equivalent Nb and nine Co atoms to form CoNb3Co9 cuboctahedra that share corners with fifteen CoNb5Co7 cuboctahedra, edges with six equivalent CoNb3Co9 cuboctahedra, and faces with nineteen CoNb5Co7 cuboctahedra. In the fifth Co site, Co is bonded to six Nb and six Co atoms to form CoNb6Co6 cuboctahedra that share corners with fifteen CoNb5Co7 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with nineteen CoNb5Co7 cuboctahedra.},
doi = {10.17188/1275776},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}