U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2Cu2O5 by Materials Project
Abstract
Ba2Cu2O5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.27 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 2.01–2.46 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 2.01–2.46 Å. In the third Cu3+ site, Cu3+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramidsmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1097775
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ba2Cu2O5; Ba-Cu-O
- OSTI Identifier:
- 1475742
- DOI:
- https://doi.org/10.17188/1475742
Citation Formats
The Materials Project. Materials Data on Ba2Cu2O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1475742.
The Materials Project. Materials Data on Ba2Cu2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1475742
The Materials Project. 2020.
"Materials Data on Ba2Cu2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1475742. https://www.osti.gov/servlets/purl/1475742. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1475742,
title = {Materials Data on Ba2Cu2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Cu2O5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.27 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 2.01–2.46 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 2.01–2.46 Å. In the third Cu3+ site, Cu3+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with two CuO6 octahedra and corners with two equivalent CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Cu–O bond distances ranging from 1.83–1.89 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Cu3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to four Ba2+ and two Cu3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Cu3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Cu3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Cu3+ atoms.},
doi = {10.17188/1475742},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}