U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaYbCo4O7 by Materials Project
Abstract
YbBaCo4O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.45 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with twelve CoO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.31–2.37 Å. There are four 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 YbO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Co–O bond distances ranging from 1.91–2.04 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 YbO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Co–O bond distances ranging from 1.83–1.97 Å. In the third Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with six CoO4more »
- Publication Date:
- Other Number(s):
- mp-1182402
- 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-O-Yb; BaYbCo4O7; crystal structure
- OSTI Identifier:
- 1742642
- DOI:
- https://doi.org/10.17188/1742642
Citation Formats
Materials Data on BaYbCo4O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1742642.
Materials Data on BaYbCo4O7 by Materials Project. United States. doi:https://doi.org/10.17188/1742642
2020.
"Materials Data on BaYbCo4O7 by Materials Project". United States. doi:https://doi.org/10.17188/1742642. https://www.osti.gov/servlets/purl/1742642. Pub date:Wed Jun 03 20:00:00 EDT 2020
@article{osti_1742642,
title = {Materials Data on BaYbCo4O7 by Materials Project},
abstractNote = {YbBaCo4O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.45 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with twelve CoO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.31–2.37 Å. There are four 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 YbO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Co–O bond distances ranging from 1.91–2.04 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 YbO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Co–O bond distances ranging from 1.83–1.97 Å. In the third Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Co–O bond distances ranging from 1.94–2.02 Å. In the fourth Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Co–O bond distances ranging from 1.85–1.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+, one Yb3+, and two Co+2.25+ atoms to form distorted corner-sharing OBaYbCo2 tetrahedra. In the second O2- site, O2- is bonded to one Ba2+, one Yb3+, and two Co+2.25+ atoms to form distorted corner-sharing OBaYbCo2 tetrahedra. In the third O2- site, O2- is bonded to one Ba2+, one Yb3+, and two Co+2.25+ atoms to form distorted corner-sharing OBaYbCo2 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Yb3+, and two Co+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Yb3+, and two Co+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Yb3+, and two Co+2.25+ atoms. In the seventh O2- site, O2- is bonded to four Co+2.25+ atoms to form corner-sharing OCo4 tetrahedra.},
doi = {10.17188/1742642},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}