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Title: Materials Data on BaLa4(CoO3)5 by Materials Project

Abstract

BaLa4(CoO3)5 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra and faces with eight CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.63–3.04 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.45–3.01 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.44–3.14 Å. There are three inequivalent Co+3.20+ sites. In the first Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Co–O bond distances ranging from 1.93–2.04 Å. In the second Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with twomore » equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Co–O bond distances ranging from 1.87–2.09 Å. In the third Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Co–O bond distances ranging from 1.86–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Co+3.20+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co+3.20+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Co+3.20+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1228419
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; BaLa4(CoO3)5; Ba-Co-La-O
OSTI Identifier:
1748572
DOI:
https://doi.org/10.17188/1748572

Citation Formats

The Materials Project. Materials Data on BaLa4(CoO3)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748572.
The Materials Project. Materials Data on BaLa4(CoO3)5 by Materials Project. United States. doi:https://doi.org/10.17188/1748572
The Materials Project. 2020. "Materials Data on BaLa4(CoO3)5 by Materials Project". United States. doi:https://doi.org/10.17188/1748572. https://www.osti.gov/servlets/purl/1748572. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1748572,
title = {Materials Data on BaLa4(CoO3)5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLa4(CoO3)5 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra and faces with eight CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.63–3.04 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.45–3.01 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.44–3.14 Å. There are three inequivalent Co+3.20+ sites. In the first Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Co–O bond distances ranging from 1.93–2.04 Å. In the second Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Co–O bond distances ranging from 1.87–2.09 Å. In the third Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Co–O bond distances ranging from 1.86–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Co+3.20+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co+3.20+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Co+3.20+ atoms.},
doi = {10.17188/1748572},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}