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Title: Materials Data on TiNi4 by Materials Project

Abstract

Ni4Ti crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti is bonded to six equivalent Ti and six equivalent Ni atoms to form TiTi6Ni6 cuboctahedra that share corners with six equivalent TiTi6Ni6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent TiTi6Ni6 cuboctahedra, edges with eighteen NiTi3Ni9 cuboctahedra, faces with six equivalent TiTi6Ni6 cuboctahedra, and faces with twelve equivalent NiTi3Ni9 cuboctahedra. All Ti–Ti bond lengths are 2.57 Å. All Ti–Ni bond lengths are 2.64 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Ti and nine Ni atoms to form NiTi3Ni9 cuboctahedra that share corners with twelve NiTi3Ni9 cuboctahedra, edges with six equivalent TiTi6Ni6 cuboctahedra, edges with eighteen NiTi3Ni9 cuboctahedra, faces with six equivalent TiTi6Ni6 cuboctahedra, and faces with twelve NiTi3Ni9 cuboctahedra. There are three shorter (2.49 Å) and six longer (2.57 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent TiTi6Ni6 cuboctahedra, corners with nine NiTi3Ni9 cuboctahedra, edges with three equivalent TiTi6Ni6 cuboctahedra, edges with twenty-one NiTi3Ni9 cuboctahedra, and faces with eighteen NiTi3Ni9 cuboctahedra. There are three shortermore » (2.49 Å) and six longer (2.57 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent TiTi6Ni6 cuboctahedra, corners with nine NiTi3Ni9 cuboctahedra, edges with three equivalent TiTi6Ni6 cuboctahedra, edges with twenty-one NiTi3Ni9 cuboctahedra, and faces with eighteen NiTi3Ni9 cuboctahedra. There are three shorter (2.49 Å) and six longer (2.57 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent TiTi6Ni6 cuboctahedra, corners with nine NiTi3Ni9 cuboctahedra, edges with three equivalent TiTi6Ni6 cuboctahedra, edges with twenty-one NiNi12 cuboctahedra, and faces with eighteen NiNi12 cuboctahedra. There are six shorter (2.49 Å) and six longer (2.57 Å) Ni–Ni bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1216809
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; TiNi4; Ni-Ti
OSTI Identifier:
1705931
DOI:
https://doi.org/10.17188/1705931

Citation Formats

The Materials Project. Materials Data on TiNi4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1705931.
The Materials Project. Materials Data on TiNi4 by Materials Project. United States. doi:https://doi.org/10.17188/1705931
The Materials Project. 2019. "Materials Data on TiNi4 by Materials Project". United States. doi:https://doi.org/10.17188/1705931. https://www.osti.gov/servlets/purl/1705931. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1705931,
title = {Materials Data on TiNi4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni4Ti crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti is bonded to six equivalent Ti and six equivalent Ni atoms to form TiTi6Ni6 cuboctahedra that share corners with six equivalent TiTi6Ni6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent TiTi6Ni6 cuboctahedra, edges with eighteen NiTi3Ni9 cuboctahedra, faces with six equivalent TiTi6Ni6 cuboctahedra, and faces with twelve equivalent NiTi3Ni9 cuboctahedra. All Ti–Ti bond lengths are 2.57 Å. All Ti–Ni bond lengths are 2.64 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Ti and nine Ni atoms to form NiTi3Ni9 cuboctahedra that share corners with twelve NiTi3Ni9 cuboctahedra, edges with six equivalent TiTi6Ni6 cuboctahedra, edges with eighteen NiTi3Ni9 cuboctahedra, faces with six equivalent TiTi6Ni6 cuboctahedra, and faces with twelve NiTi3Ni9 cuboctahedra. There are three shorter (2.49 Å) and six longer (2.57 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent TiTi6Ni6 cuboctahedra, corners with nine NiTi3Ni9 cuboctahedra, edges with three equivalent TiTi6Ni6 cuboctahedra, edges with twenty-one NiTi3Ni9 cuboctahedra, and faces with eighteen NiTi3Ni9 cuboctahedra. There are three shorter (2.49 Å) and six longer (2.57 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent TiTi6Ni6 cuboctahedra, corners with nine NiTi3Ni9 cuboctahedra, edges with three equivalent TiTi6Ni6 cuboctahedra, edges with twenty-one NiTi3Ni9 cuboctahedra, and faces with eighteen NiTi3Ni9 cuboctahedra. There are three shorter (2.49 Å) and six longer (2.57 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent TiTi6Ni6 cuboctahedra, corners with nine NiTi3Ni9 cuboctahedra, edges with three equivalent TiTi6Ni6 cuboctahedra, edges with twenty-one NiNi12 cuboctahedra, and faces with eighteen NiNi12 cuboctahedra. There are six shorter (2.49 Å) and six longer (2.57 Å) Ni–Ni bond lengths.},
doi = {10.17188/1705931},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}