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Title: Materials Data on Ba(Si3N4)2 by Materials Project

Abstract

Ba(Si3N4)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten N+2.25- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.26 Å. There are two inequivalent Si+2.67+ sites. In the first Si+2.67+ site, Si+2.67+ is bonded to four N+2.25- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.78 Å. In the second Si+2.67+ site, Si+2.67+ is bonded in a trigonal non-coplanar geometry to three N+2.25- atoms. All Si–N bond lengths are 1.76 Å. There are three inequivalent N+2.25- sites. In the first N+2.25- site, N+2.25- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and three Si+2.67+ atoms. In the second N+2.25- site, N+2.25- is bonded in a trigonal planar geometry to one Ba2+ and three Si+2.67+ atoms. In the third N+2.25- site, N+2.25- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Si+2.67+ atoms.

Publication Date:
Other Number(s):
mp-567771
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; Ba(Si3N4)2; Ba-N-Si
OSTI Identifier:
1274036
DOI:
https://doi.org/10.17188/1274036

Citation Formats

The Materials Project. Materials Data on Ba(Si3N4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274036.
The Materials Project. Materials Data on Ba(Si3N4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1274036
The Materials Project. 2020. "Materials Data on Ba(Si3N4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1274036. https://www.osti.gov/servlets/purl/1274036. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1274036,
title = {Materials Data on Ba(Si3N4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(Si3N4)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten N+2.25- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.26 Å. There are two inequivalent Si+2.67+ sites. In the first Si+2.67+ site, Si+2.67+ is bonded to four N+2.25- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.78 Å. In the second Si+2.67+ site, Si+2.67+ is bonded in a trigonal non-coplanar geometry to three N+2.25- atoms. All Si–N bond lengths are 1.76 Å. There are three inequivalent N+2.25- sites. In the first N+2.25- site, N+2.25- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and three Si+2.67+ atoms. In the second N+2.25- site, N+2.25- is bonded in a trigonal planar geometry to one Ba2+ and three Si+2.67+ atoms. In the third N+2.25- site, N+2.25- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Si+2.67+ atoms.},
doi = {10.17188/1274036},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}