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Title: Materials Data on BaLaCo2O5 by Materials Project

Abstract

LaBaCo2O5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.81–3.13 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.53 Å) La–O bond lengths. Co+2.50+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with five equivalent CoO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.98–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Co+2.50+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Co+2.50+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+2.50+ atoms to form a mixture of distortedmore » corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-1206732
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; BaLaCo2O5; Ba-Co-La-O
OSTI Identifier:
1740276
DOI:
https://doi.org/10.17188/1740276

Citation Formats

The Materials Project. Materials Data on BaLaCo2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740276.
The Materials Project. Materials Data on BaLaCo2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1740276
The Materials Project. 2020. "Materials Data on BaLaCo2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1740276. https://www.osti.gov/servlets/purl/1740276. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1740276,
title = {Materials Data on BaLaCo2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {LaBaCo2O5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.81–3.13 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.53 Å) La–O bond lengths. Co+2.50+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with five equivalent CoO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.98–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Co+2.50+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Co+2.50+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+2.50+ atoms to form a mixture of distorted corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1740276},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}