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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.
The Materials Project. Materials Data on Ba2CaY(Co4O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1749075
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
@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 = {2020},
month = {5}
}