U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2CuO3 by Materials Project
Abstract
Ba2CuO3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded to seven O2- atoms to form a mixture of distorted corner, edge, and face-sharing BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.72–2.84 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.94 Å) and two longer (2.09 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form OBa4Cu2 octahedra that share corners with fourteen OBa4Cu2 octahedra, edges with two equivalent OBa4Cu2 octahedra, and faces with four equivalent OBa5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Cu2+ atom to form distorted OBa5Cu octahedra that share corners with eleven OBa4Cu2 octahedra, edges with eight equivalent OBa5Cu octahedra, and faces with two equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.
- Publication Date:
- Other Number(s):
- mp-8790
- 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-Cu-O; Ba2CuO3; crystal structure
- OSTI Identifier:
- 1312715
- DOI:
- https://doi.org/10.17188/1312715
Citation Formats
Materials Data on Ba2CuO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1312715.
Materials Data on Ba2CuO3 by Materials Project. United States. doi:https://doi.org/10.17188/1312715
2020.
"Materials Data on Ba2CuO3 by Materials Project". United States. doi:https://doi.org/10.17188/1312715. https://www.osti.gov/servlets/purl/1312715. Pub date:Thu Jul 16 04:00:00 UTC 2020
@article{osti_1312715,
title = {Materials Data on Ba2CuO3 by Materials Project},
abstractNote = {Ba2CuO3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded to seven O2- atoms to form a mixture of distorted corner, edge, and face-sharing BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.72–2.84 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.94 Å) and two longer (2.09 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form OBa4Cu2 octahedra that share corners with fourteen OBa4Cu2 octahedra, edges with two equivalent OBa4Cu2 octahedra, and faces with four equivalent OBa5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Cu2+ atom to form distorted OBa5Cu octahedra that share corners with eleven OBa4Cu2 octahedra, edges with eight equivalent OBa5Cu octahedra, and faces with two equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.},
doi = {10.17188/1312715},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}