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Title: Materials Data on Ba2Ni3N2 by Materials Project

Abstract

Ba2Ni3N2 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Ba is bonded in a 3-coordinate geometry to three equivalent N atoms. There are a spread of Ba–N bond distances ranging from 2.87–2.89 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a linear geometry to two equivalent N atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) Ni–N bond length. In the second Ni site, Ni is bonded in a linear geometry to two equivalent N atoms. Both Ni–N bond lengths are 1.85 Å. N is bonded to three equivalent Ba and three Ni atoms to form a mixture of distorted corner and edge-sharing NBa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–49°.

Authors:
Publication Date:
Other Number(s):
mp-1228421
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; Ba2Ni3N2; Ba-N-Ni
OSTI Identifier:
1687354
DOI:
https://doi.org/10.17188/1687354

Citation Formats

The Materials Project. Materials Data on Ba2Ni3N2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1687354.
The Materials Project. Materials Data on Ba2Ni3N2 by Materials Project. United States. doi:https://doi.org/10.17188/1687354
The Materials Project. 2019. "Materials Data on Ba2Ni3N2 by Materials Project". United States. doi:https://doi.org/10.17188/1687354. https://www.osti.gov/servlets/purl/1687354. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1687354,
title = {Materials Data on Ba2Ni3N2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Ni3N2 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Ba is bonded in a 3-coordinate geometry to three equivalent N atoms. There are a spread of Ba–N bond distances ranging from 2.87–2.89 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a linear geometry to two equivalent N atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) Ni–N bond length. In the second Ni site, Ni is bonded in a linear geometry to two equivalent N atoms. Both Ni–N bond lengths are 1.85 Å. N is bonded to three equivalent Ba and three Ni atoms to form a mixture of distorted corner and edge-sharing NBa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–49°.},
doi = {10.17188/1687354},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}