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Title: Materials Data on TaNi3 by Materials Project

Abstract

Ni3Ta is beta Cu3Ti-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with three TaNi12 cuboctahedra, corners with twelve NiTa4Ni8 cuboctahedra, edges with seven TaNi12 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with five TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.56–2.64 Å. In the second Ta site, Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with three TaNi12 cuboctahedra, corners with twelve NiTa4Ni8 cuboctahedra, edges with seven TaNi12 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with five TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.56–2.62 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with two equivalent TaNi12 cuboctahedra, corners with thirteen NiTa4Ni8 cuboctahedra, edges with seven TaNi12 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with four TaNi12 cuboctahedra, andmore » faces with fifteen NiTa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.55–2.62 Å. In the second Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with two equivalent TaNi12 cuboctahedra, corners with thirteen NiTa4Ni8 cuboctahedra, edges with seven TaNi12 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with four TaNi12 cuboctahedra, and faces with fifteen NiTa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.53–2.68 Å. In the third Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with seven NiTa4Ni8 cuboctahedra, corners with eight TaNi12 cuboctahedra, edges with twenty-one NiTa4Ni8 cuboctahedra, faces with six TaNi12 cuboctahedra, and faces with thirteen NiTa4Ni8 cuboctahedra. In the fourth Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with seven NiTa4Ni8 cuboctahedra, corners with eight TaNi12 cuboctahedra, edges with twenty-one NiTa4Ni8 cuboctahedra, faces with six TaNi12 cuboctahedra, and faces with thirteen NiTa4Ni8 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-569776
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; TaNi3; Ni-Ta
OSTI Identifier:
1275250
DOI:
10.17188/1275250

Citation Formats

The Materials Project. Materials Data on TaNi3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275250.
The Materials Project. Materials Data on TaNi3 by Materials Project. United States. doi:10.17188/1275250.
The Materials Project. 2020. "Materials Data on TaNi3 by Materials Project". United States. doi:10.17188/1275250. https://www.osti.gov/servlets/purl/1275250. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1275250,
title = {Materials Data on TaNi3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni3Ta is beta Cu3Ti-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with three TaNi12 cuboctahedra, corners with twelve NiTa4Ni8 cuboctahedra, edges with seven TaNi12 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with five TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.56–2.64 Å. In the second Ta site, Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with three TaNi12 cuboctahedra, corners with twelve NiTa4Ni8 cuboctahedra, edges with seven TaNi12 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with five TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.56–2.62 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with two equivalent TaNi12 cuboctahedra, corners with thirteen NiTa4Ni8 cuboctahedra, edges with seven TaNi12 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with four TaNi12 cuboctahedra, and faces with fifteen NiTa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.55–2.62 Å. In the second Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with two equivalent TaNi12 cuboctahedra, corners with thirteen NiTa4Ni8 cuboctahedra, edges with seven TaNi12 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with four TaNi12 cuboctahedra, and faces with fifteen NiTa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.53–2.68 Å. In the third Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with seven NiTa4Ni8 cuboctahedra, corners with eight TaNi12 cuboctahedra, edges with twenty-one NiTa4Ni8 cuboctahedra, faces with six TaNi12 cuboctahedra, and faces with thirteen NiTa4Ni8 cuboctahedra. In the fourth Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with seven NiTa4Ni8 cuboctahedra, corners with eight TaNi12 cuboctahedra, edges with twenty-one NiTa4Ni8 cuboctahedra, faces with six TaNi12 cuboctahedra, and faces with thirteen NiTa4Ni8 cuboctahedra.},
doi = {10.17188/1275250},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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