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Title: Materials Data on Ba(NbN2)2 by Materials Project

Abstract

Ba(NbN2)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve N3- atoms to form BaN12 cuboctahedra that share corners with twelve equivalent NbN4 trigonal pyramids and edges with six equivalent NbN4 trigonal pyramids. There are six shorter (3.15 Å) and six longer (3.44 Å) Ba–N bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.37 Å. Nb5+ is bonded to four N3- atoms to form distorted NbN4 trigonal pyramids that share corners with two equivalent BaN12 cuboctahedra, corners with four equivalent NbN4 trigonal pyramids, and an edgeedge with one BaN12 cuboctahedra. There are a spread of Nb–N bond distances ranging from 1.94–2.01 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two equivalent Nb5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Nb5+ atoms.

Publication Date:
Other Number(s):
mp-1029502
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; Ba(NbN2)2; Ba-N-Nb
OSTI Identifier:
1707091
DOI:
https://doi.org/10.17188/1707091

Citation Formats

The Materials Project. Materials Data on Ba(NbN2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707091.
The Materials Project. Materials Data on Ba(NbN2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1707091
The Materials Project. 2020. "Materials Data on Ba(NbN2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1707091. https://www.osti.gov/servlets/purl/1707091. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1707091,
title = {Materials Data on Ba(NbN2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(NbN2)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve N3- atoms to form BaN12 cuboctahedra that share corners with twelve equivalent NbN4 trigonal pyramids and edges with six equivalent NbN4 trigonal pyramids. There are six shorter (3.15 Å) and six longer (3.44 Å) Ba–N bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.37 Å. Nb5+ is bonded to four N3- atoms to form distorted NbN4 trigonal pyramids that share corners with two equivalent BaN12 cuboctahedra, corners with four equivalent NbN4 trigonal pyramids, and an edgeedge with one BaN12 cuboctahedra. There are a spread of Nb–N bond distances ranging from 1.94–2.01 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two equivalent Nb5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1707091},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}