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Title: Materials Data on VGaNi6 by Materials Project

Abstract

VNi6Ga is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. V is bonded to twelve Ni atoms to form VNi12 cuboctahedra that share corners with four equivalent VNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent VNi12 cuboctahedra, and faces with twelve NiV4Ni8 cuboctahedra. There are eight shorter (2.48 Å) and four longer (2.52 Å) V–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent VNi12 cuboctahedra, edges with sixteen equivalent NiV2Ga2Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. All Ni–Ga bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to four equivalent V and eight equivalent Ni atoms to form NiV4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiV2Ga2Ni8 cuboctahedra, faces with four equivalent VNi12 cuboctahedra, and faces withmore » fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. In the third Ni site, Ni is bonded to two equivalent V, eight Ni, and two equivalent Ga atoms to form distorted NiV2Ga2Ni8 cuboctahedra that share corners with twelve equivalent NiV2Ga2Ni8 cuboctahedra, edges with four equivalent VNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with two equivalent VNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. Both Ni–Ga bond lengths are 2.56 Å. Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent GaNi12 cuboctahedra, corners with eight equivalent VNi12 cuboctahedra, edges with twenty-four NiV4Ni8 cuboctahedra, faces with two equivalent VNi12 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1216351
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; VGaNi6; Ga-Ni-V
OSTI Identifier:
1721327
DOI:
https://doi.org/10.17188/1721327

Citation Formats

The Materials Project. Materials Data on VGaNi6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1721327.
The Materials Project. Materials Data on VGaNi6 by Materials Project. United States. doi:https://doi.org/10.17188/1721327
The Materials Project. 2020. "Materials Data on VGaNi6 by Materials Project". United States. doi:https://doi.org/10.17188/1721327. https://www.osti.gov/servlets/purl/1721327. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1721327,
title = {Materials Data on VGaNi6 by Materials Project},
author = {The Materials Project},
abstractNote = {VNi6Ga is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. V is bonded to twelve Ni atoms to form VNi12 cuboctahedra that share corners with four equivalent VNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent VNi12 cuboctahedra, and faces with twelve NiV4Ni8 cuboctahedra. There are eight shorter (2.48 Å) and four longer (2.52 Å) V–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent VNi12 cuboctahedra, edges with sixteen equivalent NiV2Ga2Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. All Ni–Ga bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to four equivalent V and eight equivalent Ni atoms to form NiV4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiV2Ga2Ni8 cuboctahedra, faces with four equivalent VNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. In the third Ni site, Ni is bonded to two equivalent V, eight Ni, and two equivalent Ga atoms to form distorted NiV2Ga2Ni8 cuboctahedra that share corners with twelve equivalent NiV2Ga2Ni8 cuboctahedra, edges with four equivalent VNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with two equivalent VNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. Both Ni–Ga bond lengths are 2.56 Å. Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent GaNi12 cuboctahedra, corners with eight equivalent VNi12 cuboctahedra, edges with twenty-four NiV4Ni8 cuboctahedra, faces with two equivalent VNi12 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra.},
doi = {10.17188/1721327},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}