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Title: Materials Data on TaNi6Mo by Materials Project

Abstract

TaMoNi6 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with two equivalent TaNi12 cuboctahedra, corners with sixteen NiTa2Ni8Mo2 cuboctahedra, edges with two equivalent TaNi12 cuboctahedra, edges with four equivalent MoNi12 cuboctahedra, edges with twelve NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with four equivalent MoNi12 cuboctahedra, and faces with fourteen NiTa2Ni8Mo2 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.55–2.63 Å. Mo is bonded to twelve Ni atoms to form MoNi12 cuboctahedra that share corners with two equivalent MoNi12 cuboctahedra, corners with sixteen NiTa2Ni8Mo2 cuboctahedra, edges with two equivalent MoNi12 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with twelve NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa2Ni8Mo2 cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.55–2.61 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ta, two equivalent Mo, and eight Ni atoms to form distorted NiTa2Ni8Mo2 cuboctahedra that share corners with eight equivalent TaNi12 cuboctahedra, corners with tenmore » NiTa2Ni8Mo2 cuboctahedra, edges with eighteen NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with four equivalent MoNi12 cuboctahedra, and faces with fourteen NiTa2Ni8Mo2 cuboctahedra. There are two shorter (2.56 Å) and six longer (2.60 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to two equivalent Ta, two equivalent Mo, and eight Ni atoms to form distorted NiTa2Ni8Mo2 cuboctahedra that share corners with eight equivalent MoNi12 cuboctahedra, corners with ten NiTa2Ni8Mo2 cuboctahedra, edges with eighteen NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa2Ni8Mo2 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 two equivalent Ta, two equivalent Mo, and eight Ni atoms to form distorted NiTa2Ni8Mo2 cuboctahedra that share corners with four equivalent MoNi12 cuboctahedra, corners with fourteen NiTa2Ni8Mo2 cuboctahedra, edges with two equivalent MoNi12 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with twelve NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, and faces with sixteen NiTa2Ni8Mo2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.59 Å. In the fourth Ni site, Ni is bonded to two equivalent Ta, two equivalent Mo, and eight Ni atoms to form distorted NiTa2Ni8Mo2 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with fourteen NiTa2Ni8Mo2 cuboctahedra, edges with two equivalent TaNi12 cuboctahedra, edges with four equivalent MoNi12 cuboctahedra, edges with twelve NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, and faces with sixteen NiTa2Ni8Mo2 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.60 Å) Ni–Ni bond lengths.« less

Publication Date:
Other Number(s):
mp-1217923
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; TaNi6Mo; Mo-Ni-Ta
OSTI Identifier:
1727210
DOI:
https://doi.org/10.17188/1727210

Citation Formats

The Materials Project. Materials Data on TaNi6Mo by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1727210.
The Materials Project. Materials Data on TaNi6Mo by Materials Project. United States. doi:https://doi.org/10.17188/1727210
The Materials Project. 2020. "Materials Data on TaNi6Mo by Materials Project". United States. doi:https://doi.org/10.17188/1727210. https://www.osti.gov/servlets/purl/1727210. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1727210,
title = {Materials Data on TaNi6Mo by Materials Project},
author = {The Materials Project},
abstractNote = {TaMoNi6 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with two equivalent TaNi12 cuboctahedra, corners with sixteen NiTa2Ni8Mo2 cuboctahedra, edges with two equivalent TaNi12 cuboctahedra, edges with four equivalent MoNi12 cuboctahedra, edges with twelve NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with four equivalent MoNi12 cuboctahedra, and faces with fourteen NiTa2Ni8Mo2 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.55–2.63 Å. Mo is bonded to twelve Ni atoms to form MoNi12 cuboctahedra that share corners with two equivalent MoNi12 cuboctahedra, corners with sixteen NiTa2Ni8Mo2 cuboctahedra, edges with two equivalent MoNi12 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with twelve NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa2Ni8Mo2 cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.55–2.61 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ta, two equivalent Mo, and eight Ni atoms to form distorted NiTa2Ni8Mo2 cuboctahedra that share corners with eight equivalent TaNi12 cuboctahedra, corners with ten NiTa2Ni8Mo2 cuboctahedra, edges with eighteen NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with four equivalent MoNi12 cuboctahedra, and faces with fourteen NiTa2Ni8Mo2 cuboctahedra. There are two shorter (2.56 Å) and six longer (2.60 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to two equivalent Ta, two equivalent Mo, and eight Ni atoms to form distorted NiTa2Ni8Mo2 cuboctahedra that share corners with eight equivalent MoNi12 cuboctahedra, corners with ten NiTa2Ni8Mo2 cuboctahedra, edges with eighteen NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa2Ni8Mo2 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 two equivalent Ta, two equivalent Mo, and eight Ni atoms to form distorted NiTa2Ni8Mo2 cuboctahedra that share corners with four equivalent MoNi12 cuboctahedra, corners with fourteen NiTa2Ni8Mo2 cuboctahedra, edges with two equivalent MoNi12 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with twelve NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, and faces with sixteen NiTa2Ni8Mo2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.59 Å. In the fourth Ni site, Ni is bonded to two equivalent Ta, two equivalent Mo, and eight Ni atoms to form distorted NiTa2Ni8Mo2 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with fourteen NiTa2Ni8Mo2 cuboctahedra, edges with two equivalent TaNi12 cuboctahedra, edges with four equivalent MoNi12 cuboctahedra, edges with twelve NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, and faces with sixteen NiTa2Ni8Mo2 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.60 Å) Ni–Ni bond lengths.},
doi = {10.17188/1727210},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}