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Title: Materials Data on Ba3Si6(NO6)2 by Materials Project

Abstract

Ba3Si6O12N2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to one N3- and nine O2- atoms. The Ba–N bond length is 3.06 Å. There are a spread of Ba–O bond distances ranging from 2.87–3.27 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 octahedra that share corners with six equivalent SiNO3 tetrahedra. All Ba–O bond lengths are 2.78 Å. Si4+ is bonded to one N3- and three O2- atoms to form SiNO3 tetrahedra that share a cornercorner with one BaO6 octahedra and corners with four equivalent SiNO3 tetrahedra. The corner-sharing octahedral tilt angles are 67°. The Si–N bond length is 1.75 Å. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. N3- is bonded in a distorted trigonal planar geometry to one Ba2+ and three equivalent Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120more » degrees geometry to one Ba2+ and two equivalent Si4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-985697
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; Ba3Si6(NO6)2; Ba-N-O-Si
OSTI Identifier:
1316741
DOI:
https://doi.org/10.17188/1316741

Citation Formats

The Materials Project. Materials Data on Ba3Si6(NO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316741.
The Materials Project. Materials Data on Ba3Si6(NO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1316741
The Materials Project. 2020. "Materials Data on Ba3Si6(NO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1316741. https://www.osti.gov/servlets/purl/1316741. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1316741,
title = {Materials Data on Ba3Si6(NO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Si6O12N2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to one N3- and nine O2- atoms. The Ba–N bond length is 3.06 Å. There are a spread of Ba–O bond distances ranging from 2.87–3.27 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 octahedra that share corners with six equivalent SiNO3 tetrahedra. All Ba–O bond lengths are 2.78 Å. Si4+ is bonded to one N3- and three O2- atoms to form SiNO3 tetrahedra that share a cornercorner with one BaO6 octahedra and corners with four equivalent SiNO3 tetrahedra. The corner-sharing octahedral tilt angles are 67°. The Si–N bond length is 1.75 Å. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. N3- is bonded in a distorted trigonal planar geometry to one Ba2+ and three equivalent Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent Si4+ atoms.},
doi = {10.17188/1316741},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}