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Title: Materials Data on Ba2(Ni3B2)3 by Materials Project

Abstract

(Ba)2(Ni3B2)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional and consists of twelve barium molecules and one Ni3B2 framework. In the Ni3B2 framework, there are two inequivalent Ni+1.56+ sites. In the first Ni+1.56+ site, Ni+1.56+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent B3- atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.19 Å. In the second Ni+1.56+ site, Ni+1.56+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. There are two shorter (2.08 Å) and two longer (2.11 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to six Ni+1.56+ and one B3- atom. The B–B bond length is 1.74 Å.

Authors:
Publication Date:
Other Number(s):
mp-29219
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba2(Ni3B2)3; B-Ba-Ni
OSTI Identifier:
1203592
DOI:
https://doi.org/10.17188/1203592

Citation Formats

The Materials Project. Materials Data on Ba2(Ni3B2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203592.
The Materials Project. Materials Data on Ba2(Ni3B2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1203592
The Materials Project. 2020. "Materials Data on Ba2(Ni3B2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1203592. https://www.osti.gov/servlets/purl/1203592. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1203592,
title = {Materials Data on Ba2(Ni3B2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {(Ba)2(Ni3B2)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional and consists of twelve barium molecules and one Ni3B2 framework. In the Ni3B2 framework, there are two inequivalent Ni+1.56+ sites. In the first Ni+1.56+ site, Ni+1.56+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent B3- atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.19 Å. In the second Ni+1.56+ site, Ni+1.56+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. There are two shorter (2.08 Å) and two longer (2.11 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to six Ni+1.56+ and one B3- atom. The B–B bond length is 1.74 Å.},
doi = {10.17188/1203592},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}