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Title: Materials Data on Ni2Mo3N by Materials Project

Abstract

Ni2Mo3N crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Mo is bonded in a bent 150 degrees geometry to six equivalent Ni and two equivalent N atoms. There are a spread of Mo–Ni bond distances ranging from 2.74–2.83 Å. Both Mo–N bond lengths are 2.09 Å. Ni is bonded to nine equivalent Mo and three equivalent Ni atoms to form NiNi3Mo9 cuboctahedra that share corners with fifteen equivalent NiNi3Mo9 cuboctahedra, edges with three equivalent NMo6 octahedra, faces with ten equivalent NiNi3Mo9 cuboctahedra, and faces with four equivalent NMo6 octahedra. All Ni–Ni bond lengths are 2.48 Å. N is bonded to six equivalent Mo atoms to form distorted NMo6 octahedra that share corners with six equivalent NMo6 octahedra, edges with six equivalent NiNi3Mo9 cuboctahedra, and faces with eight equivalent NiNi3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 26°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4091
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; Ni2Mo3N; Mo-N-Ni
OSTI Identifier:
1207845
DOI:
10.17188/1207845

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ni2Mo3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207845.
Persson, Kristin, & Project, Materials. Materials Data on Ni2Mo3N by Materials Project. United States. doi:10.17188/1207845.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ni2Mo3N by Materials Project". United States. doi:10.17188/1207845. https://www.osti.gov/servlets/purl/1207845. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1207845,
title = {Materials Data on Ni2Mo3N by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ni2Mo3N crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Mo is bonded in a bent 150 degrees geometry to six equivalent Ni and two equivalent N atoms. There are a spread of Mo–Ni bond distances ranging from 2.74–2.83 Å. Both Mo–N bond lengths are 2.09 Å. Ni is bonded to nine equivalent Mo and three equivalent Ni atoms to form NiNi3Mo9 cuboctahedra that share corners with fifteen equivalent NiNi3Mo9 cuboctahedra, edges with three equivalent NMo6 octahedra, faces with ten equivalent NiNi3Mo9 cuboctahedra, and faces with four equivalent NMo6 octahedra. All Ni–Ni bond lengths are 2.48 Å. N is bonded to six equivalent Mo atoms to form distorted NMo6 octahedra that share corners with six equivalent NMo6 octahedra, edges with six equivalent NiNi3Mo9 cuboctahedra, and faces with eight equivalent NiNi3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 26°.},
doi = {10.17188/1207845},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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