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Title: Materials Data on Ba3SiO by Materials Project

Abstract

Ba3SiO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent Si4- and two equivalent O2- atoms. There are one shorter (3.35 Å) and one longer (3.42 Å) Ba–Si bond lengths. Both Ba–O bond lengths are 2.79 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to three equivalent Si4- and two equivalent O2- atoms. There are a spread of Ba–Si bond distances ranging from 3.32–3.77 Å. There are one shorter (2.77 Å) and one longer (2.83 Å) Ba–O bond lengths. Si4- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°.

Authors:
Publication Date:
Other Number(s):
mp-755363
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; Ba3SiO; Ba-O-Si
OSTI Identifier:
1289959
DOI:
https://doi.org/10.17188/1289959

Citation Formats

The Materials Project. Materials Data on Ba3SiO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289959.
The Materials Project. Materials Data on Ba3SiO by Materials Project. United States. doi:https://doi.org/10.17188/1289959
The Materials Project. 2020. "Materials Data on Ba3SiO by Materials Project". United States. doi:https://doi.org/10.17188/1289959. https://www.osti.gov/servlets/purl/1289959. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1289959,
title = {Materials Data on Ba3SiO by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3SiO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent Si4- and two equivalent O2- atoms. There are one shorter (3.35 Å) and one longer (3.42 Å) Ba–Si bond lengths. Both Ba–O bond lengths are 2.79 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to three equivalent Si4- and two equivalent O2- atoms. There are a spread of Ba–Si bond distances ranging from 3.32–3.77 Å. There are one shorter (2.77 Å) and one longer (2.83 Å) Ba–O bond lengths. Si4- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°.},
doi = {10.17188/1289959},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}