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Title: Materials Data on BaLaCoSbO6 by Materials Project

Abstract

BaLaCoSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–3.10 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.88 Å) La–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are two shorter (2.08 Å) and four longer (2.16 Å) Co–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–25°. All Sb–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+,more » one Co2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Co2+, and one Sb5+ atom.« less

Publication Date:
Other Number(s):
mp-1227876
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; BaLaCoSbO6; Ba-Co-La-O-Sb
OSTI Identifier:
1725069
DOI:
https://doi.org/10.17188/1725069

Citation Formats

The Materials Project. Materials Data on BaLaCoSbO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1725069.
The Materials Project. Materials Data on BaLaCoSbO6 by Materials Project. United States. doi:https://doi.org/10.17188/1725069
The Materials Project. 2020. "Materials Data on BaLaCoSbO6 by Materials Project". United States. doi:https://doi.org/10.17188/1725069. https://www.osti.gov/servlets/purl/1725069. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1725069,
title = {Materials Data on BaLaCoSbO6 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLaCoSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–3.10 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.88 Å) La–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are two shorter (2.08 Å) and four longer (2.16 Å) Co–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–25°. All Sb–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Co2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Co2+, and one Sb5+ atom.},
doi = {10.17188/1725069},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}