U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nd2CuO4 by Materials Project
Abstract
Nd2CuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.73 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.88 Å) and two longer (2.41 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Nd3+ and one Cu2+ atom.
- Publication Date:
- Other Number(s):
- mp-21376
- 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; crystal structure; Cu-Nd-O; Nd2CuO4
- OSTI Identifier:
- 1196820
- DOI:
- https://doi.org/10.17188/1196820
Citation Formats
Materials Data on Nd2CuO4 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1196820.
Materials Data on Nd2CuO4 by Materials Project. United States. doi:https://doi.org/10.17188/1196820
2019.
"Materials Data on Nd2CuO4 by Materials Project". United States. doi:https://doi.org/10.17188/1196820. https://www.osti.gov/servlets/purl/1196820. Pub date:Mon Jun 03 20:00:00 EDT 2019
@article{osti_1196820,
title = {Materials Data on Nd2CuO4 by Materials Project},
abstractNote = {Nd2CuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.73 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.88 Å) and two longer (2.41 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Nd3+ and one Cu2+ atom.},
doi = {10.17188/1196820},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {6}
}