U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba4Y(CuO3)3 by Materials Project
Abstract
YBa4Cu3O9 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.88–2.90 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.23 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.23 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (2.09 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Cu+2.33+ atom. In the second O2- site, O2- is bonded in a distorted linear geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-643409
- 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; Ba4Y(CuO3)3; Ba-Cu-O-Y
- OSTI Identifier:
- 1280309
- DOI:
- https://doi.org/10.17188/1280309
Citation Formats
The Materials Project. Materials Data on Ba4Y(CuO3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1280309.
The Materials Project. Materials Data on Ba4Y(CuO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1280309
The Materials Project. 2020.
"Materials Data on Ba4Y(CuO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1280309. https://www.osti.gov/servlets/purl/1280309. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1280309,
title = {Materials Data on Ba4Y(CuO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {YBa4Cu3O9 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.88–2.90 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.23 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.23 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (2.09 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Cu+2.33+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Cu+2.33+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},
doi = {10.17188/1280309},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}