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Title: Materials Data on Ba5(SiN3)2 by Materials Project

Abstract

Ba5Si2N6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.25 Å. In the second 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 2.64–2.76 Å. 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 2.70–3.19 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.66–3.33 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–3.32 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.77–1.85 Å. In the second Si4+ site, Si4+ ismore » bonded to four N3- atoms to form edge-sharing SiN4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.84 Å) Si–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Ba2+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to four Ba2+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Si4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-29060
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; Ba5(SiN3)2; Ba-N-Si
OSTI Identifier:
1203133
DOI:
https://doi.org/10.17188/1203133

Citation Formats

The Materials Project. Materials Data on Ba5(SiN3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203133.
The Materials Project. Materials Data on Ba5(SiN3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1203133
The Materials Project. 2020. "Materials Data on Ba5(SiN3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1203133. https://www.osti.gov/servlets/purl/1203133. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1203133,
title = {Materials Data on Ba5(SiN3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5Si2N6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.25 Å. In the second 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 2.64–2.76 Å. 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 2.70–3.19 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.66–3.33 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–3.32 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.77–1.85 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form edge-sharing SiN4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.84 Å) Si–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Ba2+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to four Ba2+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Si4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom.},
doi = {10.17188/1203133},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}