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Title: Materials Data on Ni2Mo4N by Materials Project

Abstract

Mo4Ni2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to six equivalent Ni atoms. All Mo–Ni bond lengths are 2.45 Å. In the second Mo site, Mo is bonded in a 2-coordinate geometry to four equivalent Ni and two equivalent N atoms. There are two shorter (2.66 Å) and two longer (2.83 Å) Mo–Ni bond lengths. Both Mo–N bond lengths are 2.14 Å. Ni is bonded in a 12-coordinate geometry to nine Mo and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.70 Å. N is bonded to six equivalent Mo atoms to form corner-sharing NMo6 octahedra. The corner-sharing octahedral tilt angles are 43°.

Publication Date:
Other Number(s):
mp-644742
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; Ni2Mo4N; Mo-N-Ni
OSTI Identifier:
1280474
DOI:
10.17188/1280474

Citation Formats

The Materials Project. Materials Data on Ni2Mo4N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280474.
The Materials Project. Materials Data on Ni2Mo4N by Materials Project. United States. doi:10.17188/1280474.
The Materials Project. 2020. "Materials Data on Ni2Mo4N by Materials Project". United States. doi:10.17188/1280474. https://www.osti.gov/servlets/purl/1280474. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1280474,
title = {Materials Data on Ni2Mo4N by Materials Project},
author = {The Materials Project},
abstractNote = {Mo4Ni2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to six equivalent Ni atoms. All Mo–Ni bond lengths are 2.45 Å. In the second Mo site, Mo is bonded in a 2-coordinate geometry to four equivalent Ni and two equivalent N atoms. There are two shorter (2.66 Å) and two longer (2.83 Å) Mo–Ni bond lengths. Both Mo–N bond lengths are 2.14 Å. Ni is bonded in a 12-coordinate geometry to nine Mo and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.70 Å. N is bonded to six equivalent Mo atoms to form corner-sharing NMo6 octahedra. The corner-sharing octahedral tilt angles are 43°.},
doi = {10.17188/1280474},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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