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Title: Materials Data on Ba4Mg(SiN3)2 by Materials Project

Abstract

Ba4Mg(SiN3)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.86–3.36 Å. In the second 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 2.67–3.03 Å. Mg2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Mg–N bond lengths are 2.19 Å. Si4+ is bonded to four N3- atoms to form edge-sharing SiN4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.82 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted L-shaped geometry to six Ba2+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded to four Ba2+, one Mg2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing NBa4MgSi octahedra. The corner-sharing octahedra tilt angles range from 3–72°.

Publication Date:
Other Number(s):
mp-1019517
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; Ba4Mg(SiN3)2; Ba-Mg-N-Si
OSTI Identifier:
1350884
DOI:
10.17188/1350884

Citation Formats

The Materials Project. Materials Data on Ba4Mg(SiN3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350884.
The Materials Project. Materials Data on Ba4Mg(SiN3)2 by Materials Project. United States. doi:10.17188/1350884.
The Materials Project. 2020. "Materials Data on Ba4Mg(SiN3)2 by Materials Project". United States. doi:10.17188/1350884. https://www.osti.gov/servlets/purl/1350884. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1350884,
title = {Materials Data on Ba4Mg(SiN3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Mg(SiN3)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.86–3.36 Å. In the second 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 2.67–3.03 Å. Mg2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Mg–N bond lengths are 2.19 Å. Si4+ is bonded to four N3- atoms to form edge-sharing SiN4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.82 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted L-shaped geometry to six Ba2+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded to four Ba2+, one Mg2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing NBa4MgSi octahedra. The corner-sharing octahedra tilt angles range from 3–72°.},
doi = {10.17188/1350884},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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