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Title: Materials Data on Ti(NbNi4)3 by Materials Project

Abstract

Ti(NbNi4)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with two equivalent NbNi12 cuboctahedra, corners with sixteen NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with twelve NiNb4Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.53–2.63 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with sixteen NiNb4Ni8 cuboctahedra, edges with six NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with six NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.57–2.63 Å. In the second Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with two equivalent NbNi12 cuboctahedra, corners with sixteen NiNb4Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8more » cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with four NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.54–2.64 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTi2Nb2Ni8 cuboctahedra, edges with six NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.70 Å. In the second Ni site, Ni is bonded to four Nb and eight Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with twelve NiNb4Ni8 cuboctahedra, faces with four NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.71 Å. In the third Ni site, Ni is bonded to four Nb and eight Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiNb4Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with four NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.70 Å. In the fourth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiNb4Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.68 Å. In the fifth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with eight equivalent NbNi12 cuboctahedra, corners with ten NiTi2Nb2Ni8 cuboctahedra, edges with eighteen NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. In the sixth Ni site, Ni is bonded to four Nb and eight Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with eight equivalent NbNi12 cuboctahedra, corners with ten NiNb4Ni8 cuboctahedra, edges with eighteen NiTi2Nb2Ni8 cuboctahedra, faces with six NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. In the seventh Ni site, Ni is bonded to one Ti, three Nb, and eight Ni atoms to form distorted NiTiNb3Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with four equivalent NbNi12 cuboctahedra, corners with ten NiTi2Nb2Ni8 cuboctahedra, edges with eighteen NiTi2Nb2Ni8 cuboctahedra, a faceface with one TiNi12 cuboctahedra, faces with five NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1217370
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; Ti(NbNi4)3; Nb-Ni-Ti
OSTI Identifier:
1677368
DOI:
https://doi.org/10.17188/1677368

Citation Formats

The Materials Project. Materials Data on Ti(NbNi4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677368.
The Materials Project. Materials Data on Ti(NbNi4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1677368
The Materials Project. 2020. "Materials Data on Ti(NbNi4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1677368. https://www.osti.gov/servlets/purl/1677368. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1677368,
title = {Materials Data on Ti(NbNi4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti(NbNi4)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with two equivalent NbNi12 cuboctahedra, corners with sixteen NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with twelve NiNb4Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.53–2.63 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with sixteen NiNb4Ni8 cuboctahedra, edges with six NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with six NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.57–2.63 Å. In the second Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with two equivalent NbNi12 cuboctahedra, corners with sixteen NiNb4Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with four NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.54–2.64 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTi2Nb2Ni8 cuboctahedra, edges with six NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.70 Å. In the second Ni site, Ni is bonded to four Nb and eight Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with twelve NiNb4Ni8 cuboctahedra, faces with four NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.71 Å. In the third Ni site, Ni is bonded to four Nb and eight Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiNb4Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with four NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.70 Å. In the fourth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiNb4Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.68 Å. In the fifth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with eight equivalent NbNi12 cuboctahedra, corners with ten NiTi2Nb2Ni8 cuboctahedra, edges with eighteen NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. In the sixth Ni site, Ni is bonded to four Nb and eight Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with eight equivalent NbNi12 cuboctahedra, corners with ten NiNb4Ni8 cuboctahedra, edges with eighteen NiTi2Nb2Ni8 cuboctahedra, faces with six NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. In the seventh Ni site, Ni is bonded to one Ti, three Nb, and eight Ni atoms to form distorted NiTiNb3Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with four equivalent NbNi12 cuboctahedra, corners with ten NiTi2Nb2Ni8 cuboctahedra, edges with eighteen NiTi2Nb2Ni8 cuboctahedra, a faceface with one TiNi12 cuboctahedra, faces with five NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra.},
doi = {10.17188/1677368},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}