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Title: Materials Data on Ba2CaOsO6 by Materials Project

Abstract

Ba2CaOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent OsO6 octahedra. All Ba–O bond lengths are 2.99 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.28 Å. Os6+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent CaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ca2+, and one Os6+ atom.

Publication Date:
Other Number(s):
mp-6739
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; Ba2CaOsO6; Ba-Ca-O-Os
OSTI Identifier:
1282439
DOI:
10.17188/1282439

Citation Formats

The Materials Project. Materials Data on Ba2CaOsO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282439.
The Materials Project. Materials Data on Ba2CaOsO6 by Materials Project. United States. doi:10.17188/1282439.
The Materials Project. 2020. "Materials Data on Ba2CaOsO6 by Materials Project". United States. doi:10.17188/1282439. https://www.osti.gov/servlets/purl/1282439. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1282439,
title = {Materials Data on Ba2CaOsO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2CaOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent OsO6 octahedra. All Ba–O bond lengths are 2.99 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.28 Å. Os6+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent CaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ca2+, and one Os6+ atom.},
doi = {10.17188/1282439},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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