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Title: Materials Data on MgB9N by Materials Project

Abstract

MgNB9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded in a 3-coordinate geometry to nine equivalent B+0.33- atoms. There are three shorter (2.53 Å) and six longer (2.81 Å) Mg–B bond lengths. There are three inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three equivalent Mg2+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.77 Å. In the second B+0.33- site, B+0.33- is bonded in a single-bond geometry to three equivalent B+0.33- and one N1+ atom. All B–B bond lengths are 1.80 Å. The B–N bond length is 1.53 Å. In the third B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to six B+0.33- atoms. Both B–B bond lengths are 1.78 Å. N1+ is bonded in a trigonal non-coplanar geometry to three equivalent B+0.33- atoms.

Publication Date:
Other Number(s):
mp-30091
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; MgB9N; B-Mg-N
OSTI Identifier:
1204519
DOI:
https://doi.org/10.17188/1204519

Citation Formats

The Materials Project. Materials Data on MgB9N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204519.
The Materials Project. Materials Data on MgB9N by Materials Project. United States. doi:https://doi.org/10.17188/1204519
The Materials Project. 2020. "Materials Data on MgB9N by Materials Project". United States. doi:https://doi.org/10.17188/1204519. https://www.osti.gov/servlets/purl/1204519. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1204519,
title = {Materials Data on MgB9N by Materials Project},
author = {The Materials Project},
abstractNote = {MgNB9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded in a 3-coordinate geometry to nine equivalent B+0.33- atoms. There are three shorter (2.53 Å) and six longer (2.81 Å) Mg–B bond lengths. There are three inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three equivalent Mg2+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.77 Å. In the second B+0.33- site, B+0.33- is bonded in a single-bond geometry to three equivalent B+0.33- and one N1+ atom. All B–B bond lengths are 1.80 Å. The B–N bond length is 1.53 Å. In the third B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to six B+0.33- atoms. Both B–B bond lengths are 1.78 Å. N1+ is bonded in a trigonal non-coplanar geometry to three equivalent B+0.33- atoms.},
doi = {10.17188/1204519},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}