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Title: Materials Data on BaCoN by Materials Project

Abstract

BaCoN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four N3- atoms to form corner-sharing BaN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.80–2.87 Å. In the second Ba2+ site, Ba2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing BaN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.83–3.14 Å. In the third Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.86–3.02 Å. There are three inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.75 Å) and one longer (1.81 Å) Co–N bond length. In the second Co1+ site, Co1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.74 Å) and one longer (1.79 Å) Co–N bond length. In the third Co1+ site, Co1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.81 Å.more » There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ba2+ and two Co1+ atoms to form a mixture of distorted edge and corner-sharing NBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+ and two Co1+ atoms. In the third N3- site, N3- is bonded to four Ba2+ and two equivalent Co1+ atoms to form a mixture of distorted edge and corner-sharing NBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–66°.« less

Publication Date:
Other Number(s):
mp-505765
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; BaCoN; Ba-Co-N
OSTI Identifier:
1262738
DOI:
https://doi.org/10.17188/1262738

Citation Formats

The Materials Project. Materials Data on BaCoN by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262738.
The Materials Project. Materials Data on BaCoN by Materials Project. United States. doi:https://doi.org/10.17188/1262738
The Materials Project. 2020. "Materials Data on BaCoN by Materials Project". United States. doi:https://doi.org/10.17188/1262738. https://www.osti.gov/servlets/purl/1262738. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1262738,
title = {Materials Data on BaCoN by Materials Project},
author = {The Materials Project},
abstractNote = {BaCoN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four N3- atoms to form corner-sharing BaN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.80–2.87 Å. In the second Ba2+ site, Ba2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing BaN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.83–3.14 Å. In the third Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.86–3.02 Å. There are three inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.75 Å) and one longer (1.81 Å) Co–N bond length. In the second Co1+ site, Co1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.74 Å) and one longer (1.79 Å) Co–N bond length. In the third Co1+ site, Co1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.81 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ba2+ and two Co1+ atoms to form a mixture of distorted edge and corner-sharing NBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+ and two Co1+ atoms. In the third N3- site, N3- is bonded to four Ba2+ and two equivalent Co1+ atoms to form a mixture of distorted edge and corner-sharing NBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–66°.},
doi = {10.17188/1262738},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}