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Title: Materials Data on VCo2Ni by Materials Project

Abstract

VCo2Ni is beta Cu3Ti-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to six Co and six equivalent Ni atoms to form VCo6Ni6 cuboctahedra that share corners with six equivalent VCo6Ni6 cuboctahedra, corners with twelve CoV4Co6Ni2 cuboctahedra, edges with six equivalent NiV4Co4Ni4 cuboctahedra, edges with twelve CoV4Co6Ni2 cuboctahedra, faces with six CoV4Co6Ni2 cuboctahedra, faces with six equivalent NiV4Co4Ni4 cuboctahedra, and faces with eight equivalent VCo9Ni3 cuboctahedra. All V–Co bond lengths are 2.50 Å. All V–Ni bond lengths are 2.51 Å. In the second V site, V is bonded to nine Co and three equivalent Ni atoms to form VCo9Ni3 cuboctahedra that share corners with six equivalent NiV4Co4Ni4 cuboctahedra, corners with nine equivalent VCo9Ni3 cuboctahedra, edges with six equivalent NiV4Co4Ni4 cuboctahedra, edges with fifteen CoV4Co6Ni2 cuboctahedra, faces with three equivalent NiV4Co4Ni4 cuboctahedra, faces with seven VCo6Ni6 cuboctahedra, and faces with nine CoV4Co6Ni2 cuboctahedra. There are three shorter (2.41 Å) and six longer (2.51 Å) V–Co bond lengths. All V–Ni bond lengths are 2.57 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four V, sixmore » Co, and two equivalent Ni atoms to form distorted CoV4Co6Ni2 cuboctahedra that share corners with two equivalent VCo6Ni6 cuboctahedra, corners with four equivalent NiV4Co4Ni4 cuboctahedra, corners with nine equivalent CoV4Co6Ni2 cuboctahedra, edges with four equivalent NiV4Co4Ni4 cuboctahedra, edges with seven VCo6Ni6 cuboctahedra, edges with ten CoV4Co6Ni2 cuboctahedra, faces with four VCo6Ni6 cuboctahedra, faces with six equivalent NiV4Co4Ni4 cuboctahedra, and faces with nine CoV4Co6Ni2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.56 Å. Both Co–Ni bond lengths are 2.47 Å. In the second Co site, Co is bonded to four V, six Co, and two equivalent Ni atoms to form distorted CoV4Co6Ni2 cuboctahedra that share corners with two equivalent VCo6Ni6 cuboctahedra, corners with four equivalent NiV4Co4Ni4 cuboctahedra, corners with nine CoV4Co6Ni2 cuboctahedra, edges with four equivalent NiV4Co4Ni4 cuboctahedra, edges with seven VCo6Ni6 cuboctahedra, edges with ten CoV4Co6Ni2 cuboctahedra, faces with four VCo6Ni6 cuboctahedra, faces with six equivalent NiV4Co4Ni4 cuboctahedra, and faces with nine CoV4Co6Ni2 cuboctahedra. The Co–Co bond length is 2.46 Å. Both Co–Ni bond lengths are 2.47 Å. In the third Co site, Co is bonded to four V, six Co, and two equivalent Ni atoms to form distorted CoV4Co6Ni2 cuboctahedra that share corners with two equivalent VCo6Ni6 cuboctahedra, corners with four equivalent NiV4Co4Ni4 cuboctahedra, corners with nine equivalent CoV4Co6Ni2 cuboctahedra, edges with four equivalent NiV4Co4Ni4 cuboctahedra, edges with seven VCo6Ni6 cuboctahedra, edges with ten CoV4Co6Ni2 cuboctahedra, faces with four VCo6Ni6 cuboctahedra, faces with six equivalent NiV4Co4Ni4 cuboctahedra, and faces with nine CoV4Co6Ni2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.56 Å. Both Co–Ni bond lengths are 2.47 Å. Ni is bonded to four V, four equivalent Co, and four equivalent Ni atoms to form NiV4Co4Ni4 cuboctahedra that share corners with four equivalent VCo9Ni3 cuboctahedra, corners with six equivalent NiV4Co4Ni4 cuboctahedra, corners with eight CoV4Co6Ni2 cuboctahedra, edges with four equivalent NiV4Co4Ni4 cuboctahedra, edges with six VCo6Ni6 cuboctahedra, edges with eight equivalent CoV4Co6Ni2 cuboctahedra, faces with four VCo6Ni6 cuboctahedra, faces with four equivalent NiV4Co4Ni4 cuboctahedra, and faces with twelve CoV4Co6Ni2 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1102168
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; VCo2Ni; Co-Ni-V
OSTI Identifier:
1663551
DOI:
https://doi.org/10.17188/1663551

Citation Formats

The Materials Project. Materials Data on VCo2Ni by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1663551.
The Materials Project. Materials Data on VCo2Ni by Materials Project. United States. doi:https://doi.org/10.17188/1663551
The Materials Project. 2018. "Materials Data on VCo2Ni by Materials Project". United States. doi:https://doi.org/10.17188/1663551. https://www.osti.gov/servlets/purl/1663551. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1663551,
title = {Materials Data on VCo2Ni by Materials Project},
author = {The Materials Project},
abstractNote = {VCo2Ni is beta Cu3Ti-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to six Co and six equivalent Ni atoms to form VCo6Ni6 cuboctahedra that share corners with six equivalent VCo6Ni6 cuboctahedra, corners with twelve CoV4Co6Ni2 cuboctahedra, edges with six equivalent NiV4Co4Ni4 cuboctahedra, edges with twelve CoV4Co6Ni2 cuboctahedra, faces with six CoV4Co6Ni2 cuboctahedra, faces with six equivalent NiV4Co4Ni4 cuboctahedra, and faces with eight equivalent VCo9Ni3 cuboctahedra. All V–Co bond lengths are 2.50 Å. All V–Ni bond lengths are 2.51 Å. In the second V site, V is bonded to nine Co and three equivalent Ni atoms to form VCo9Ni3 cuboctahedra that share corners with six equivalent NiV4Co4Ni4 cuboctahedra, corners with nine equivalent VCo9Ni3 cuboctahedra, edges with six equivalent NiV4Co4Ni4 cuboctahedra, edges with fifteen CoV4Co6Ni2 cuboctahedra, faces with three equivalent NiV4Co4Ni4 cuboctahedra, faces with seven VCo6Ni6 cuboctahedra, and faces with nine CoV4Co6Ni2 cuboctahedra. There are three shorter (2.41 Å) and six longer (2.51 Å) V–Co bond lengths. All V–Ni bond lengths are 2.57 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four V, six Co, and two equivalent Ni atoms to form distorted CoV4Co6Ni2 cuboctahedra that share corners with two equivalent VCo6Ni6 cuboctahedra, corners with four equivalent NiV4Co4Ni4 cuboctahedra, corners with nine equivalent CoV4Co6Ni2 cuboctahedra, edges with four equivalent NiV4Co4Ni4 cuboctahedra, edges with seven VCo6Ni6 cuboctahedra, edges with ten CoV4Co6Ni2 cuboctahedra, faces with four VCo6Ni6 cuboctahedra, faces with six equivalent NiV4Co4Ni4 cuboctahedra, and faces with nine CoV4Co6Ni2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.56 Å. Both Co–Ni bond lengths are 2.47 Å. In the second Co site, Co is bonded to four V, six Co, and two equivalent Ni atoms to form distorted CoV4Co6Ni2 cuboctahedra that share corners with two equivalent VCo6Ni6 cuboctahedra, corners with four equivalent NiV4Co4Ni4 cuboctahedra, corners with nine CoV4Co6Ni2 cuboctahedra, edges with four equivalent NiV4Co4Ni4 cuboctahedra, edges with seven VCo6Ni6 cuboctahedra, edges with ten CoV4Co6Ni2 cuboctahedra, faces with four VCo6Ni6 cuboctahedra, faces with six equivalent NiV4Co4Ni4 cuboctahedra, and faces with nine CoV4Co6Ni2 cuboctahedra. The Co–Co bond length is 2.46 Å. Both Co–Ni bond lengths are 2.47 Å. In the third Co site, Co is bonded to four V, six Co, and two equivalent Ni atoms to form distorted CoV4Co6Ni2 cuboctahedra that share corners with two equivalent VCo6Ni6 cuboctahedra, corners with four equivalent NiV4Co4Ni4 cuboctahedra, corners with nine equivalent CoV4Co6Ni2 cuboctahedra, edges with four equivalent NiV4Co4Ni4 cuboctahedra, edges with seven VCo6Ni6 cuboctahedra, edges with ten CoV4Co6Ni2 cuboctahedra, faces with four VCo6Ni6 cuboctahedra, faces with six equivalent NiV4Co4Ni4 cuboctahedra, and faces with nine CoV4Co6Ni2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.56 Å. Both Co–Ni bond lengths are 2.47 Å. Ni is bonded to four V, four equivalent Co, and four equivalent Ni atoms to form NiV4Co4Ni4 cuboctahedra that share corners with four equivalent VCo9Ni3 cuboctahedra, corners with six equivalent NiV4Co4Ni4 cuboctahedra, corners with eight CoV4Co6Ni2 cuboctahedra, edges with four equivalent NiV4Co4Ni4 cuboctahedra, edges with six VCo6Ni6 cuboctahedra, edges with eight equivalent CoV4Co6Ni2 cuboctahedra, faces with four VCo6Ni6 cuboctahedra, faces with four equivalent NiV4Co4Ni4 cuboctahedra, and faces with twelve CoV4Co6Ni2 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å.},
doi = {10.17188/1663551},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}