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Title: Materials Data on Ta2Ni by Materials Project

Abstract

Ta2Ni crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded to six Ta and six equivalent Ni atoms to form distorted TaTa6Ni6 cuboctahedra that share corners with eighteen equivalent NiTa9Ni3 cuboctahedra, edges with eighteen TaTa6Ni6 cuboctahedra, faces with six equivalent NiTa9Ni3 cuboctahedra, and faces with fourteen TaTa6Ni6 cuboctahedra. All Ta–Ta bond lengths are 2.89 Å. All Ta–Ni bond lengths are 2.83 Å. In the second Ta site, Ta is bonded to eight Ta and four equivalent Ni atoms to form distorted TaTa8Ni4 cuboctahedra that share corners with twelve TaTa8Ni4 cuboctahedra, edges with eight equivalent NiTa9Ni3 cuboctahedra, edges with sixteen TaTa6Ni6 cuboctahedra, faces with eight equivalent NiTa9Ni3 cuboctahedra, and faces with ten TaTa6Ni6 cuboctahedra. There are four shorter (2.78 Å) and two longer (2.92 Å) Ta–Ta bond lengths. All Ta–Ni bond lengths are 2.84 Å. In the third Ta site, Ta is bonded to eight Ta and four equivalent Ni atoms to form distorted TaTa8Ni4 cuboctahedra that share corners with twelve TaTa8Ni4 cuboctahedra, edges with eight equivalent NiTa9Ni3 cuboctahedra, edges with sixteen TaTa6Ni6 cuboctahedra, faces with eight equivalent NiTa9Ni3 cuboctahedra, and faces with ten TaTa6Ni6more » cuboctahedra. There are two shorter (2.78 Å) and one longer (2.92 Å) Ta–Ta bond lengths. All Ta–Ni bond lengths are 2.84 Å. In the fourth Ta site, Ta is bonded to eight Ta and four equivalent Ni atoms to form distorted TaTa8Ni4 cuboctahedra that share corners with twelve TaTa8Ni4 cuboctahedra, edges with eight equivalent NiTa9Ni3 cuboctahedra, edges with sixteen TaTa6Ni6 cuboctahedra, faces with eight equivalent NiTa9Ni3 cuboctahedra, and faces with ten TaTa6Ni6 cuboctahedra. All Ta–Ni bond lengths are 2.84 Å. Ni is bonded to nine Ta and three equivalent Ni atoms to form distorted NiTa9Ni3 cuboctahedra that share corners with nine equivalent TaTa6Ni6 cuboctahedra, corners with nine equivalent NiTa9Ni3 cuboctahedra, edges with six equivalent NiTa9Ni3 cuboctahedra, edges with twelve TaTa8Ni4 cuboctahedra, faces with five equivalent NiTa9Ni3 cuboctahedra, and faces with fifteen TaTa6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.83 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1101992
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; Ta2Ni; Ni-Ta
OSTI Identifier:
1680873
DOI:
https://doi.org/10.17188/1680873

Citation Formats

The Materials Project. Materials Data on Ta2Ni by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680873.
The Materials Project. Materials Data on Ta2Ni by Materials Project. United States. doi:https://doi.org/10.17188/1680873
The Materials Project. 2020. "Materials Data on Ta2Ni by Materials Project". United States. doi:https://doi.org/10.17188/1680873. https://www.osti.gov/servlets/purl/1680873. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1680873,
title = {Materials Data on Ta2Ni by Materials Project},
author = {The Materials Project},
abstractNote = {Ta2Ni crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded to six Ta and six equivalent Ni atoms to form distorted TaTa6Ni6 cuboctahedra that share corners with eighteen equivalent NiTa9Ni3 cuboctahedra, edges with eighteen TaTa6Ni6 cuboctahedra, faces with six equivalent NiTa9Ni3 cuboctahedra, and faces with fourteen TaTa6Ni6 cuboctahedra. All Ta–Ta bond lengths are 2.89 Å. All Ta–Ni bond lengths are 2.83 Å. In the second Ta site, Ta is bonded to eight Ta and four equivalent Ni atoms to form distorted TaTa8Ni4 cuboctahedra that share corners with twelve TaTa8Ni4 cuboctahedra, edges with eight equivalent NiTa9Ni3 cuboctahedra, edges with sixteen TaTa6Ni6 cuboctahedra, faces with eight equivalent NiTa9Ni3 cuboctahedra, and faces with ten TaTa6Ni6 cuboctahedra. There are four shorter (2.78 Å) and two longer (2.92 Å) Ta–Ta bond lengths. All Ta–Ni bond lengths are 2.84 Å. In the third Ta site, Ta is bonded to eight Ta and four equivalent Ni atoms to form distorted TaTa8Ni4 cuboctahedra that share corners with twelve TaTa8Ni4 cuboctahedra, edges with eight equivalent NiTa9Ni3 cuboctahedra, edges with sixteen TaTa6Ni6 cuboctahedra, faces with eight equivalent NiTa9Ni3 cuboctahedra, and faces with ten TaTa6Ni6 cuboctahedra. There are two shorter (2.78 Å) and one longer (2.92 Å) Ta–Ta bond lengths. All Ta–Ni bond lengths are 2.84 Å. In the fourth Ta site, Ta is bonded to eight Ta and four equivalent Ni atoms to form distorted TaTa8Ni4 cuboctahedra that share corners with twelve TaTa8Ni4 cuboctahedra, edges with eight equivalent NiTa9Ni3 cuboctahedra, edges with sixteen TaTa6Ni6 cuboctahedra, faces with eight equivalent NiTa9Ni3 cuboctahedra, and faces with ten TaTa6Ni6 cuboctahedra. All Ta–Ni bond lengths are 2.84 Å. Ni is bonded to nine Ta and three equivalent Ni atoms to form distorted NiTa9Ni3 cuboctahedra that share corners with nine equivalent TaTa6Ni6 cuboctahedra, corners with nine equivalent NiTa9Ni3 cuboctahedra, edges with six equivalent NiTa9Ni3 cuboctahedra, edges with twelve TaTa8Ni4 cuboctahedra, faces with five equivalent NiTa9Ni3 cuboctahedra, and faces with fifteen TaTa6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.83 Å.},
doi = {10.17188/1680873},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}