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Title: Materials Data on BaNiN by Materials Project

Abstract

BaNiN is Potassium Silver Cyanide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four N3- atoms to form distorted corner-sharing BaN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.77–2.84 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.81–3.02 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.80 Å) and one longer (1.84 Å) Ni–N bond length. In the second Ni1+ site, Ni1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.76 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ba2+ and two equivalent Ni1+ atoms to form a mixture of distorted edge and corner-sharing NBa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the second N3- site, N3- is bonded to four Ba2+ and two Ni1+ atomsmore » to form a mixture of distorted edge and corner-sharing NBa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°.« less

Authors:
Publication Date:
Other Number(s):
mp-21653
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; BaNiN; Ba-N-Ni
OSTI Identifier:
1197081
DOI:
https://doi.org/10.17188/1197081

Citation Formats

The Materials Project. Materials Data on BaNiN by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197081.
The Materials Project. Materials Data on BaNiN by Materials Project. United States. doi:https://doi.org/10.17188/1197081
The Materials Project. 2020. "Materials Data on BaNiN by Materials Project". United States. doi:https://doi.org/10.17188/1197081. https://www.osti.gov/servlets/purl/1197081. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1197081,
title = {Materials Data on BaNiN by Materials Project},
author = {The Materials Project},
abstractNote = {BaNiN is Potassium Silver Cyanide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four N3- atoms to form distorted corner-sharing BaN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.77–2.84 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.81–3.02 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.80 Å) and one longer (1.84 Å) Ni–N bond length. In the second Ni1+ site, Ni1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.76 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ba2+ and two equivalent Ni1+ atoms to form a mixture of distorted edge and corner-sharing NBa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the second N3- site, N3- is bonded to four Ba2+ and two Ni1+ atoms to form a mixture of distorted edge and corner-sharing NBa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°.},
doi = {10.17188/1197081},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}