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Title: Materials Data on Ta6Si7Ni16 by Materials Project

Abstract

Ta6Ni16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to eight Ni and four equivalent Si atoms. There are four shorter (2.69 Å) and four longer (2.75 Å) Ta–Ni bond lengths. All Ta–Si bond lengths are 2.86 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ta, six Ni, and three equivalent Si atoms. There are three shorter (2.56 Å) and three longer (2.63 Å) Ni–Ni bond lengths. All Ni–Si bond lengths are 2.29 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to three equivalent Ta, six Ni, and four Si atoms. All Ni–Ni bond lengths are 2.62 Å. There are one shorter (2.27 Å) and three longer (2.49 Å) Ni–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. In the second Si site, Si is bonded to four equivalent Ta and eight Ni atoms to form a mixture of corner and face-sharing SiTa4Ni8 cuboctahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4502
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; Ta6Si7Ni16; Ni-Si-Ta
OSTI Identifier:
1208216
DOI:
10.17188/1208216

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ta6Si7Ni16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208216.
Persson, Kristin, & Project, Materials. Materials Data on Ta6Si7Ni16 by Materials Project. United States. doi:10.17188/1208216.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ta6Si7Ni16 by Materials Project". United States. doi:10.17188/1208216. https://www.osti.gov/servlets/purl/1208216. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1208216,
title = {Materials Data on Ta6Si7Ni16 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ta6Ni16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to eight Ni and four equivalent Si atoms. There are four shorter (2.69 Å) and four longer (2.75 Å) Ta–Ni bond lengths. All Ta–Si bond lengths are 2.86 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ta, six Ni, and three equivalent Si atoms. There are three shorter (2.56 Å) and three longer (2.63 Å) Ni–Ni bond lengths. All Ni–Si bond lengths are 2.29 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to three equivalent Ta, six Ni, and four Si atoms. All Ni–Ni bond lengths are 2.62 Å. There are one shorter (2.27 Å) and three longer (2.49 Å) Ni–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. In the second Si site, Si is bonded to four equivalent Ta and eight Ni atoms to form a mixture of corner and face-sharing SiTa4Ni8 cuboctahedra.},
doi = {10.17188/1208216},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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