U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LaAlO3 by Materials Project
Abstract
LaAlO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form distorted LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.49–2.92 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. All Al–O bond lengths are 1.92 Å. O2- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Al3+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-2920
- 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; LaAlO3; Al-La-O
- OSTI Identifier:
- 1203574
- DOI:
- https://doi.org/10.17188/1203574
Citation Formats
The Materials Project. Materials Data on LaAlO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203574.
The Materials Project. Materials Data on LaAlO3 by Materials Project. United States. doi:https://doi.org/10.17188/1203574
The Materials Project. 2020.
"Materials Data on LaAlO3 by Materials Project". United States. doi:https://doi.org/10.17188/1203574. https://www.osti.gov/servlets/purl/1203574. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1203574,
title = {Materials Data on LaAlO3 by Materials Project},
author = {The Materials Project},
abstractNote = {LaAlO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form distorted LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.49–2.92 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. All Al–O bond lengths are 1.92 Å. O2- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Al3+ atoms.},
doi = {10.17188/1203574},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}
Works referencing / citing this record:
What can one learn about material structure given a single first-principles calculation?
journal, May 2018
- Rajen, Nicholas; Coh, Sinisa
- Physical Review Materials, Vol. 2, Issue 5, Article No. 053606
What can one learn about material structure given a single first-principles calculation?
journal, May 2018
- Rajen, Nicholas; Coh, Sinisa
- Physical Review Materials, Vol. 2, Issue 5, Article No. 053606