U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaCuO2 by Materials Project
Abstract
BaCuO2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.28 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form corner-sharing CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.24 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form corner-sharing CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 56°.more »
- Publication Date:
- Other Number(s):
- mp-754008
- 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; BaCuO2; crystal structure
- OSTI Identifier:
- 1289213
- DOI:
- https://doi.org/10.17188/1289213
Citation Formats
Materials Data on BaCuO2 by Materials Project. United States: N. p., 2014.
Web. doi:10.17188/1289213.
Materials Data on BaCuO2 by Materials Project. United States. doi:https://doi.org/10.17188/1289213
2014.
"Materials Data on BaCuO2 by Materials Project". United States. doi:https://doi.org/10.17188/1289213. https://www.osti.gov/servlets/purl/1289213. Pub date:Sun May 04 20:00:00 EDT 2014
@article{osti_1289213,
title = {Materials Data on BaCuO2 by Materials Project},
abstractNote = {BaCuO2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.28 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form corner-sharing CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.24 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form corner-sharing CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the third O2- site, O2- is bonded to four Ba2+ and two Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Cu2+ atoms.},
doi = {10.17188/1289213},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {5}
}