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Title: Materials Data on NbNi2 by Materials Project

Abstract

Ni2Nb is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. There are three shorter (2.91 Å) and one longer (3.06 Å) Nb–Nb bond lengths. There are a spread of Nb–Ni bond distances ranging from 2.75–2.84 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. All Nb–Nb bond lengths are 2.91 Å. There are a spread of Nb–Ni bond distances ranging from 2.75–2.84 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. There are three shorter (2.91 Å) and one longer (3.06 Å) Nb–Nb bond lengths. There are a spread of Nb–Ni bond distances ranging from 2.75–2.84 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. The Nb–Nb bond length is 3.01 Å. There are a spread of Nb–Ni bond distances ranging from 2.78–2.83 Å. In the fifth Nb site, Nb is bonded in a 12-coordinatemore » geometry to four Nb and twelve Ni atoms. The Nb–Nb bond length is 3.01 Å. There are a spread of Nb–Ni bond distances ranging from 2.78–2.83 Å. In the sixth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. All Nb–Nb bond lengths are 2.91 Å. There are a spread of Nb–Ni bond distances ranging from 2.78–2.83 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Nb and six Ni atoms to form a mixture of corner, edge, and face-sharing NiNb6Ni6 cuboctahedra. There are three shorter (2.39 Å) and three longer (2.42 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six Nb and six Ni atoms to form a mixture of corner, edge, and face-sharing NiNb6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. In the third Ni site, Ni is bonded to six Nb and six Ni atoms to form a mixture of corner, edge, and face-sharing NiNb6Ni6 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.43 Å) Ni–Ni bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1191285
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; NbNi2; Nb-Ni
OSTI Identifier:
1740286
DOI:
https://doi.org/10.17188/1740286

Citation Formats

The Materials Project. Materials Data on NbNi2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740286.
The Materials Project. Materials Data on NbNi2 by Materials Project. United States. doi:https://doi.org/10.17188/1740286
The Materials Project. 2020. "Materials Data on NbNi2 by Materials Project". United States. doi:https://doi.org/10.17188/1740286. https://www.osti.gov/servlets/purl/1740286. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740286,
title = {Materials Data on NbNi2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni2Nb is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. There are three shorter (2.91 Å) and one longer (3.06 Å) Nb–Nb bond lengths. There are a spread of Nb–Ni bond distances ranging from 2.75–2.84 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. All Nb–Nb bond lengths are 2.91 Å. There are a spread of Nb–Ni bond distances ranging from 2.75–2.84 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. There are three shorter (2.91 Å) and one longer (3.06 Å) Nb–Nb bond lengths. There are a spread of Nb–Ni bond distances ranging from 2.75–2.84 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. The Nb–Nb bond length is 3.01 Å. There are a spread of Nb–Ni bond distances ranging from 2.78–2.83 Å. In the fifth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. The Nb–Nb bond length is 3.01 Å. There are a spread of Nb–Ni bond distances ranging from 2.78–2.83 Å. In the sixth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. All Nb–Nb bond lengths are 2.91 Å. There are a spread of Nb–Ni bond distances ranging from 2.78–2.83 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Nb and six Ni atoms to form a mixture of corner, edge, and face-sharing NiNb6Ni6 cuboctahedra. There are three shorter (2.39 Å) and three longer (2.42 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six Nb and six Ni atoms to form a mixture of corner, edge, and face-sharing NiNb6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. In the third Ni site, Ni is bonded to six Nb and six Ni atoms to form a mixture of corner, edge, and face-sharing NiNb6Ni6 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.43 Å) Ni–Ni bond lengths.},
doi = {10.17188/1740286},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}