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Title: Materials Data on Ba4GaN3O by Materials Project

Abstract

Ba4GaN3O crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to three N3- and two equivalent O2- atoms. There are a spread of Ba–N bond distances ranging from 2.79–3.06 Å. There are one shorter (2.73 Å) and one longer (2.87 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to three N3- and two equivalent O2- atoms. There are a spread of Ba–N bond distances ranging from 2.73–3.27 Å. There are one shorter (2.58 Å) and one longer (2.91 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.76–3.04 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Ba–N bond distances ranging from 2.61–3.44 Å. The Ba–O bond length is 3.22 Å. Ga3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Ga–N bond distances ranging from 1.90–1.96 Å.more » There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to six Ba2+ and one Ga3+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the third N3- site, N3- is bonded to five Ba2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing NBa5Ga octahedra. The corner-sharing octahedra tilt angles range from 14–20°. O2- is bonded in a 5-coordinate geometry to five Ba2+ atoms.« less

Publication Date:
Other Number(s):
mp-1019516
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; Ba4GaN3O; Ba-Ga-N-O
OSTI Identifier:
1350769
DOI:
10.17188/1350769

Citation Formats

The Materials Project. Materials Data on Ba4GaN3O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350769.
The Materials Project. Materials Data on Ba4GaN3O by Materials Project. United States. doi:10.17188/1350769.
The Materials Project. 2020. "Materials Data on Ba4GaN3O by Materials Project". United States. doi:10.17188/1350769. https://www.osti.gov/servlets/purl/1350769. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1350769,
title = {Materials Data on Ba4GaN3O by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4GaN3O crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to three N3- and two equivalent O2- atoms. There are a spread of Ba–N bond distances ranging from 2.79–3.06 Å. There are one shorter (2.73 Å) and one longer (2.87 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to three N3- and two equivalent O2- atoms. There are a spread of Ba–N bond distances ranging from 2.73–3.27 Å. There are one shorter (2.58 Å) and one longer (2.91 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.76–3.04 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Ba–N bond distances ranging from 2.61–3.44 Å. The Ba–O bond length is 3.22 Å. Ga3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Ga–N bond distances ranging from 1.90–1.96 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to six Ba2+ and one Ga3+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the third N3- site, N3- is bonded to five Ba2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing NBa5Ga octahedra. The corner-sharing octahedra tilt angles range from 14–20°. O2- is bonded in a 5-coordinate geometry to five Ba2+ atoms.},
doi = {10.17188/1350769},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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