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Title: Materials Data on Al3(Ni10B3)2 by Materials Project

Abstract

Ni20Al3B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to nine Ni, three Al, and two equivalent B atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.61 Å. There are one shorter (2.50 Å) and two longer (2.88 Å) Ni–Al bond lengths. Both Ni–B bond lengths are 2.08 Å. In the second Ni site, Ni is bonded to six equivalent Ni, one Al, and three equivalent B atoms to form NiAlNi6B3 tetrahedra that share corners with three equivalent NiAlNi6B3 tetrahedra, edges with three equivalent AlNi12 cuboctahedra, edges with three equivalent NiAlNi6B3 tetrahedra, edges with three equivalent AlNi16 tetrahedra, a faceface with one AlNi16 tetrahedra, and faces with six equivalent NiAlNi6B3 tetrahedra. The Ni–Al bond length is 2.40 Å. All Ni–B bond lengths are 2.08 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve equivalent Ni atoms to form AlNi12 cuboctahedra that share edges with twenty-four equivalent NiAlNi6B3 tetrahedra and faces with eight equivalent AlNi16 tetrahedra. In the second Al site, Al is bonded to sixteen Ni atoms tomore » form distorted AlNi16 tetrahedra that share edges with six equivalent AlNi16 tetrahedra, edges with twelve equivalent NiAlNi6B3 tetrahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with four equivalent NiAlNi6B3 tetrahedra. B is bonded in a 8-coordinate geometry to eight Ni atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505472
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; Al3(Ni10B3)2; Al-B-Ni
OSTI Identifier:
1262548
DOI:
10.17188/1262548

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Al3(Ni10B3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262548.
Persson, Kristin, & Project, Materials. Materials Data on Al3(Ni10B3)2 by Materials Project. United States. doi:10.17188/1262548.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Al3(Ni10B3)2 by Materials Project". United States. doi:10.17188/1262548. https://www.osti.gov/servlets/purl/1262548. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1262548,
title = {Materials Data on Al3(Ni10B3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ni20Al3B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to nine Ni, three Al, and two equivalent B atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.61 Å. There are one shorter (2.50 Å) and two longer (2.88 Å) Ni–Al bond lengths. Both Ni–B bond lengths are 2.08 Å. In the second Ni site, Ni is bonded to six equivalent Ni, one Al, and three equivalent B atoms to form NiAlNi6B3 tetrahedra that share corners with three equivalent NiAlNi6B3 tetrahedra, edges with three equivalent AlNi12 cuboctahedra, edges with three equivalent NiAlNi6B3 tetrahedra, edges with three equivalent AlNi16 tetrahedra, a faceface with one AlNi16 tetrahedra, and faces with six equivalent NiAlNi6B3 tetrahedra. The Ni–Al bond length is 2.40 Å. All Ni–B bond lengths are 2.08 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve equivalent Ni atoms to form AlNi12 cuboctahedra that share edges with twenty-four equivalent NiAlNi6B3 tetrahedra and faces with eight equivalent AlNi16 tetrahedra. In the second Al site, Al is bonded to sixteen Ni atoms to form distorted AlNi16 tetrahedra that share edges with six equivalent AlNi16 tetrahedra, edges with twelve equivalent NiAlNi6B3 tetrahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with four equivalent NiAlNi6B3 tetrahedra. B is bonded in a 8-coordinate geometry to eight Ni atoms.},
doi = {10.17188/1262548},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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