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Title: Materials Data on BaMnO3 by Materials Project

Abstract

BaMnO3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent MnO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Ba–O bond distances ranging from 2.90–3.17 Å. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent MnO6 octahedra. All Mn–O bond lengths are 1.94 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Mn4+ atoms.

Publication Date:
Other Number(s):
mp-1205336
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; BaMnO3; Ba-Mn-O
OSTI Identifier:
1707213
DOI:
https://doi.org/10.17188/1707213

Citation Formats

The Materials Project. Materials Data on BaMnO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707213.
The Materials Project. Materials Data on BaMnO3 by Materials Project. United States. doi:https://doi.org/10.17188/1707213
The Materials Project. 2020. "Materials Data on BaMnO3 by Materials Project". United States. doi:https://doi.org/10.17188/1707213. https://www.osti.gov/servlets/purl/1707213. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1707213,
title = {Materials Data on BaMnO3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaMnO3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent MnO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Ba–O bond distances ranging from 2.90–3.17 Å. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent MnO6 octahedra. All Mn–O bond lengths are 1.94 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Mn4+ atoms.},
doi = {10.17188/1707213},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}