Materials Data on BaYCo4O7 by Materials Project
Abstract
YBaCo4O7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.89 Å) and six longer (3.21 Å) Ba–O bond lengths. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with twelve CoO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.30 Å) Y–O bond lengths. There are two inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ 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 octahedral tilt angles are 55°. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the second Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are three shorter (1.96 Å) and one longer (2.06 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-19151
- 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; BaYCo4O7; Ba-Co-O-Y
- OSTI Identifier:
- 1193976
- DOI:
- https://doi.org/10.17188/1193976
Citation Formats
The Materials Project. Materials Data on BaYCo4O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1193976.
The Materials Project. Materials Data on BaYCo4O7 by Materials Project. United States. doi:https://doi.org/10.17188/1193976
The Materials Project. 2020.
"Materials Data on BaYCo4O7 by Materials Project". United States. doi:https://doi.org/10.17188/1193976. https://www.osti.gov/servlets/purl/1193976. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1193976,
title = {Materials Data on BaYCo4O7 by Materials Project},
author = {The Materials Project},
abstractNote = {YBaCo4O7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.89 Å) and six longer (3.21 Å) Ba–O bond lengths. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with twelve CoO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.30 Å) Y–O bond lengths. There are two inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ 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 octahedral tilt angles are 55°. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the second Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are three shorter (1.96 Å) and one longer (2.06 Å) Co–O bond lengths. There are three 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+2.25+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four Co+2.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two equivalent Co+2.25+ atoms.},
doi = {10.17188/1193976},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}