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Title: Materials Data on BaSi6N8O by Materials Project

Abstract

BaSi6N8O crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.85–3.27 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.72 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.63 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Si4+ atoms. O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557414
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; BaSi6N8O; Ba-N-O-Si
OSTI Identifier:
1269831
DOI:
10.17188/1269831

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaSi6N8O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269831.
Persson, Kristin, & Project, Materials. Materials Data on BaSi6N8O by Materials Project. United States. doi:10.17188/1269831.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaSi6N8O by Materials Project". United States. doi:10.17188/1269831. https://www.osti.gov/servlets/purl/1269831. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1269831,
title = {Materials Data on BaSi6N8O by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaSi6N8O crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.85–3.27 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.72 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.63 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Si4+ atoms. O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.},
doi = {10.17188/1269831},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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