U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on La2HfO5 by Materials Project
Abstract
La2HfO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.65 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Hf–O bond distances ranging from 2.04–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Hf4+ atom. In the second O2- site, O2- is bonded to three equivalent La3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OLa3Hf tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Hf4+ atoms.
- Publication Date:
- Other Number(s):
- mp-757094
- 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; Hf-La-O; La2HfO5; crystal structure
- OSTI Identifier:
- 1290702
- DOI:
- https://doi.org/10.17188/1290702
Citation Formats
Materials Data on La2HfO5 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1290702.
Materials Data on La2HfO5 by Materials Project. United States. doi:https://doi.org/10.17188/1290702
2017.
"Materials Data on La2HfO5 by Materials Project". United States. doi:https://doi.org/10.17188/1290702. https://www.osti.gov/servlets/purl/1290702. Pub date:Wed Jun 07 04:00:00 UTC 2017
@article{osti_1290702,
title = {Materials Data on La2HfO5 by Materials Project},
abstractNote = {La2HfO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.65 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Hf–O bond distances ranging from 2.04–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Hf4+ atom. In the second O2- site, O2- is bonded to three equivalent La3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OLa3Hf tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Hf4+ atoms.},
doi = {10.17188/1290702},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {6}
}