Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on Ba2CaY(Co4O7)2 by Materials Project

Abstract

Ba2CaY(Co4O7)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.91–3.47 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.88–3.50 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with twelve CoO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.35 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with twelve CoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.22–2.38 Å. There are six inequivalent Co+2.38+ sites. In the first Co+2.38+ site, Co+2.38+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one YO6 octahedra, corners with two equivalent CaO6 octahedra, and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Co–O bond distances ranging from 1.87–1.94 Å. In the second Co+2.38+more » site, Co+2.38+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one YO6 octahedra, corners with two equivalent CaO6 octahedra, and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Co–O bond distances ranging from 1.92–2.03 Å. In the third Co+2.38+ site, Co+2.38+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent YO6 octahedra, and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Co–O bond distances ranging from 1.95–2.01 Å. In the fourth Co+2.38+ site, Co+2.38+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent YO6 octahedra, and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Co–O bond distances ranging from 1.95–2.01 Å. In the fifth Co+2.38+ site, Co+2.38+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There is two shorter (1.86 Å) and two longer (1.94 Å) Co–O bond length. In the sixth Co+2.38+ site, Co+2.38+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.84–2.02 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Y3+, and two Co+2.38+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two Co+2.38+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Ca2+, and two Co+2.38+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Ca2+, and two Co+2.38+ atoms. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to four Co+2.38+ atoms. In the sixth O2- site, O2- is bonded in a tetrahedral geometry to four Co+2.38+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Ca2+, and two equivalent Co+2.38+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Ca2+, and two Co+2.38+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Y3+, and two equivalent Co+2.38+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Y3+, and two Co+2.38+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1228573
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; Ba2CaY(Co4O7)2; Ba-Ca-Co-O-Y
OSTI Identifier:
1749075
DOI:
https://doi.org/10.17188/1749075

Citation Formats

The Materials Project. Materials Data on Ba2CaY(Co4O7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749075.
Copy to clipboard
The Materials Project. Materials Data on Ba2CaY(Co4O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1749075
Copy to clipboard
The Materials Project. 2020. "Materials Data on Ba2CaY(Co4O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1749075. https://www.osti.gov/servlets/purl/1749075. Pub date:Sun May 03 00:00:00 EDT 2020
Copy to clipboard
@article{osti_1749075,
title = {Materials Data on Ba2CaY(Co4O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2CaY(Co4O7)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.91–3.47 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.88–3.50 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with twelve CoO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.35 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with twelve CoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.22–2.38 Å. There are six inequivalent Co+2.38+ sites. In the first Co+2.38+ site, Co+2.38+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one YO6 octahedra, corners with two equivalent CaO6 octahedra, and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Co–O bond distances ranging from 1.87–1.94 Å. In the second Co+2.38+ site, Co+2.38+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one YO6 octahedra, corners with two equivalent CaO6 octahedra, and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Co–O bond distances ranging from 1.92–2.03 Å. In the third Co+2.38+ site, Co+2.38+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent YO6 octahedra, and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Co–O bond distances ranging from 1.95–2.01 Å. In the fourth Co+2.38+ site, Co+2.38+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent YO6 octahedra, and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Co–O bond distances ranging from 1.95–2.01 Å. In the fifth Co+2.38+ site, Co+2.38+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There is two shorter (1.86 Å) and two longer (1.94 Å) Co–O bond length. In the sixth Co+2.38+ site, Co+2.38+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.84–2.02 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Y3+, and two Co+2.38+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two Co+2.38+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Ca2+, and two Co+2.38+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Ca2+, and two Co+2.38+ atoms. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to four Co+2.38+ atoms. In the sixth O2- site, O2- is bonded in a tetrahedral geometry to four Co+2.38+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Ca2+, and two equivalent Co+2.38+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Ca2+, and two Co+2.38+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Y3+, and two equivalent Co+2.38+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Y3+, and two Co+2.38+ atoms.},
doi = {10.17188/1749075},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1749075
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: