U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on La2CuO4 by Materials Project
Abstract
La2CuO4 is (La,Ba)CuO4-like structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.87 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.91 Å) and two longer (2.44 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent La3+ and one Cu2+ atom. In the second O2- site, O2- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
- Publication Date:
- Other Number(s):
- mp-1180676
- 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; Cu-La-O; La2CuO4; crystal structure
- OSTI Identifier:
- 1738138
- DOI:
- https://doi.org/10.17188/1738138
Citation Formats
Materials Data on La2CuO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1738138.
Materials Data on La2CuO4 by Materials Project. United States. doi:https://doi.org/10.17188/1738138
2020.
"Materials Data on La2CuO4 by Materials Project". United States. doi:https://doi.org/10.17188/1738138. https://www.osti.gov/servlets/purl/1738138. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1738138,
title = {Materials Data on La2CuO4 by Materials Project},
abstractNote = {La2CuO4 is (La,Ba)CuO4-like structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.87 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.91 Å) and two longer (2.44 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent La3+ and one Cu2+ atom. In the second O2- site, O2- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1738138},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}