U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaDyCo4O7 by Materials Project
Abstract
BaDyCo4O7 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. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with twelve CoO4 tetrahedra. There are three shorter (2.26 Å) and three longer (2.29 Å) Dy–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 DyO6 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 DyO6 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 »
- Publication Date:
- Other Number(s):
- mp-18804
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Co-Dy-O; BaDyCo4O7; crystal structure
- OSTI Identifier:
- 1193505
- DOI:
- https://doi.org/10.17188/1193505
Citation Formats
Materials Data on BaDyCo4O7 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1193505.
Materials Data on BaDyCo4O7 by Materials Project. United States. doi:https://doi.org/10.17188/1193505
2017.
"Materials Data on BaDyCo4O7 by Materials Project". United States. doi:https://doi.org/10.17188/1193505. https://www.osti.gov/servlets/purl/1193505. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1193505,
title = {Materials Data on BaDyCo4O7 by Materials Project},
abstractNote = {BaDyCo4O7 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. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with twelve CoO4 tetrahedra. There are three shorter (2.26 Å) and three longer (2.29 Å) Dy–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 DyO6 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 DyO6 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 Dy3+, 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 Dy3+, and two equivalent Co+2.25+ atoms.},
doi = {10.17188/1193505},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}