U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2Nd(CuO2)3 by Materials Project
Abstract
NdBa2Cu3O6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.83 Å) and four longer (2.94 Å) Ba–O bond lengths. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nd–O bond lengths are 2.50 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.96 Å) and one longer (2.65 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two Cu+1.67+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+1.67+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-614981
- 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; Ba2Nd(CuO2)3; Ba-Cu-Nd-O
- OSTI Identifier:
- 1277798
- DOI:
- https://doi.org/10.17188/1277798
Citation Formats
The Materials Project. Materials Data on Ba2Nd(CuO2)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1277798.
The Materials Project. Materials Data on Ba2Nd(CuO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1277798
The Materials Project. 2020.
"Materials Data on Ba2Nd(CuO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1277798. https://www.osti.gov/servlets/purl/1277798. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1277798,
title = {Materials Data on Ba2Nd(CuO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {NdBa2Cu3O6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.83 Å) and four longer (2.94 Å) Ba–O bond lengths. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nd–O bond lengths are 2.50 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.96 Å) and one longer (2.65 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two Cu+1.67+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+1.67+ atoms.},
doi = {10.17188/1277798},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}