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Title: Materials Data on Sc2(Ni7B2)3 by Materials Project

Abstract

Sc2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Sc–Ni bond lengths are 2.49 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. All Ni–Ni bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to one Sc and three equivalent B atoms to form a mixture of edge and corner-sharing NiScB3 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 one Ni and two equivalent B atoms. Both Ni–B bond lengths are 2.08 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-647205
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; Sc2(Ni7B2)3; B-Ni-Sc
OSTI Identifier:
1280678
DOI:
10.17188/1280678

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sc2(Ni7B2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280678.
Persson, Kristin, & Project, Materials. Materials Data on Sc2(Ni7B2)3 by Materials Project. United States. doi:10.17188/1280678.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sc2(Ni7B2)3 by Materials Project". United States. doi:10.17188/1280678. https://www.osti.gov/servlets/purl/1280678. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1280678,
title = {Materials Data on Sc2(Ni7B2)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sc2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Sc–Ni bond lengths are 2.49 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. All Ni–Ni bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to one Sc and three equivalent B atoms to form a mixture of edge and corner-sharing NiScB3 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 one Ni and two equivalent B atoms. Both Ni–B bond lengths are 2.08 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.},
doi = {10.17188/1280678},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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