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Title: Materials Data on Ba3Ca2(SiN3)2 by Materials Project

Abstract

Ba3Ca2(SiN3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two 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 2.66–3.05 Å. In the second 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 2.70–3.33 Å. Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–2.84 Å. Si4+ is bonded to four N3- atoms to form edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.83 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted L-shaped geometry to four Ba2+, one Ca2+, and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three Ba2+, two equivalent Ca2+, and one Si4+ atom. In the third N3- site, N3- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Ca2+, and one Si4+ atom.

Publication Date:
Other Number(s):
mp-1019520
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; Ba3Ca2(SiN3)2; Ba-Ca-N-Si
OSTI Identifier:
1350875
DOI:
10.17188/1350875

Citation Formats

The Materials Project. Materials Data on Ba3Ca2(SiN3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350875.
The Materials Project. Materials Data on Ba3Ca2(SiN3)2 by Materials Project. United States. doi:10.17188/1350875.
The Materials Project. 2020. "Materials Data on Ba3Ca2(SiN3)2 by Materials Project". United States. doi:10.17188/1350875. https://www.osti.gov/servlets/purl/1350875. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1350875,
title = {Materials Data on Ba3Ca2(SiN3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Ca2(SiN3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two 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 2.66–3.05 Å. In the second 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 2.70–3.33 Å. Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–2.84 Å. Si4+ is bonded to four N3- atoms to form edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.83 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted L-shaped geometry to four Ba2+, one Ca2+, and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three Ba2+, two equivalent Ca2+, and one Si4+ atom. In the third N3- site, N3- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Ca2+, and one Si4+ atom.},
doi = {10.17188/1350875},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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