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Title: Materials Data on Zr2(Ni7B2)3 by Materials Project

Abstract

Zr2Ni21B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded to sixteen Ni atoms to form distorted ZrNi16 tetrahedra that share edges with six equivalent ZrNi16 tetrahedra and faces with four equivalent NiNi12 cuboctahedra. There are four shorter (2.50 Å) and twelve longer (2.91 Å) Zr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share faces with eight equivalent ZrNi16 tetrahedra. All Ni–Ni bond lengths are 2.54 Å. In the second Ni site, Ni is bonded to one Zr and three equivalent B atoms to form a mixture of corner and edge-sharing NiZrB3 tetrahedra. All Ni–B bond lengths are 2.10 Å. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Zr, one Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-5172
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; Zr2(Ni7B2)3; B-Ni-Zr
OSTI Identifier:
1263125
DOI:
10.17188/1263125

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zr2(Ni7B2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263125.
Persson, Kristin, & Project, Materials. Materials Data on Zr2(Ni7B2)3 by Materials Project. United States. doi:10.17188/1263125.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zr2(Ni7B2)3 by Materials Project". United States. doi:10.17188/1263125. https://www.osti.gov/servlets/purl/1263125. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1263125,
title = {Materials Data on Zr2(Ni7B2)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Zr2Ni21B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded to sixteen Ni atoms to form distorted ZrNi16 tetrahedra that share edges with six equivalent ZrNi16 tetrahedra and faces with four equivalent NiNi12 cuboctahedra. There are four shorter (2.50 Å) and twelve longer (2.91 Å) Zr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share faces with eight equivalent ZrNi16 tetrahedra. All Ni–Ni bond lengths are 2.54 Å. In the second Ni site, Ni is bonded to one Zr and three equivalent B atoms to form a mixture of corner and edge-sharing NiZrB3 tetrahedra. All Ni–B bond lengths are 2.10 Å. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Zr, one Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.},
doi = {10.17188/1263125},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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