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Title: Materials Data on MgNi3B2 by Materials Project

Abstract

MgNi3B2 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. Mg2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Mg–B bond lengths are 2.62 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Ni–B bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.23 Å. B3- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six Ni+1.33+, and one B3- atom. The B–B bond length is 1.89 Å.

Publication Date:
Other Number(s):
mp-571428
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; MgNi3B2; B-Mg-Ni
OSTI Identifier:
1276253
DOI:
10.17188/1276253

Citation Formats

The Materials Project. Materials Data on MgNi3B2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276253.
The Materials Project. Materials Data on MgNi3B2 by Materials Project. United States. doi:10.17188/1276253.
The Materials Project. 2020. "Materials Data on MgNi3B2 by Materials Project". United States. doi:10.17188/1276253. https://www.osti.gov/servlets/purl/1276253. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1276253,
title = {Materials Data on MgNi3B2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgNi3B2 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. Mg2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Mg–B bond lengths are 2.62 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Ni–B bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.23 Å. B3- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six Ni+1.33+, and one B3- atom. The B–B bond length is 1.89 Å.},
doi = {10.17188/1276253},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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