U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2RuO4 by Materials Project
Abstract
Ba2RuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.87 Å. Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.03 Å) and two longer (2.08 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ru4+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Ru4+ atom to form distorted OBa5Ru octahedra that share corners with seventeen OBa4Ru2 octahedra, edges with eight equivalent OBa5Ru octahedra, and faces with four equivalent OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.
- Publication Date:
- Other Number(s):
- mp-1025237
- 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-O-Ru; Ba2RuO4; crystal structure
- OSTI Identifier:
- 1355297
- DOI:
- https://doi.org/10.17188/1355297
Citation Formats
Materials Data on Ba2RuO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1355297.
Materials Data on Ba2RuO4 by Materials Project. United States. doi:https://doi.org/10.17188/1355297
2020.
"Materials Data on Ba2RuO4 by Materials Project". United States. doi:https://doi.org/10.17188/1355297. https://www.osti.gov/servlets/purl/1355297. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1355297,
title = {Materials Data on Ba2RuO4 by Materials Project},
abstractNote = {Ba2RuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.87 Å. Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.03 Å) and two longer (2.08 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ru4+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Ru4+ atom to form distorted OBa5Ru octahedra that share corners with seventeen OBa4Ru2 octahedra, edges with eight equivalent OBa5Ru octahedra, and faces with four equivalent OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.},
doi = {10.17188/1355297},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}