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Title: Materials Data on Ba4Si3Br2 by Materials Project

Abstract

Ba4Si3Br2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight hydrobromic acid molecules and one Ba4Si3 sheet oriented in the (0, 0, 1) direction. In the Ba4Si3 sheet, there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.33–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to four Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.37–3.81 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.51–3.67 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted T-shaped geometry to three Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.25–3.51 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to eight Ba2+ and two Si4- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bondedmore » in a 9-coordinate geometry to seven Ba2+ and two Si4- atoms. The Si–Si bond length is 2.48 Å. In the third Si4- site, Si4- is bonded in a 7-coordinate geometry to five Ba2+ and two Si4- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-30101
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; Ba4Si3Br2; Ba-Br-Si
OSTI Identifier:
1204527
DOI:
https://doi.org/10.17188/1204527

Citation Formats

The Materials Project. Materials Data on Ba4Si3Br2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204527.
The Materials Project. Materials Data on Ba4Si3Br2 by Materials Project. United States. doi:https://doi.org/10.17188/1204527
The Materials Project. 2020. "Materials Data on Ba4Si3Br2 by Materials Project". United States. doi:https://doi.org/10.17188/1204527. https://www.osti.gov/servlets/purl/1204527. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1204527,
title = {Materials Data on Ba4Si3Br2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Si3Br2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight hydrobromic acid molecules and one Ba4Si3 sheet oriented in the (0, 0, 1) direction. In the Ba4Si3 sheet, there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.33–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to four Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.37–3.81 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.51–3.67 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted T-shaped geometry to three Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.25–3.51 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to eight Ba2+ and two Si4- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Ba2+ and two Si4- atoms. The Si–Si bond length is 2.48 Å. In the third Si4- site, Si4- is bonded in a 7-coordinate geometry to five Ba2+ and two Si4- atoms.},
doi = {10.17188/1204527},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}