U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaLa2O4 by Materials Project
Abstract
BaLa2O4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.27 Å. La3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. There are a spread of La–O bond distances ranging from 2.37–2.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent La3+ atoms to form distorted OBa2La4 octahedra that share corners with two equivalent OBa2La4 octahedra, edges with two equivalent OBa2La4 octahedra, and edges with four equivalent OBa2La2 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent La3+ atoms to form OBa2La2 tetrahedra that share corners with two equivalent OBa2La2 tetrahedra and edges with four equivalent OBa2La4 octahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent La3+ atoms.
- Publication Date:
- Other Number(s):
- mp-752726
- 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; Ba-La-O; BaLa2O4; crystal structure
- OSTI Identifier:
- 1288792
- DOI:
- https://doi.org/10.17188/1288792
Citation Formats
Materials Data on BaLa2O4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1288792.
Materials Data on BaLa2O4 by Materials Project. United States. doi:https://doi.org/10.17188/1288792
2020.
"Materials Data on BaLa2O4 by Materials Project". United States. doi:https://doi.org/10.17188/1288792. https://www.osti.gov/servlets/purl/1288792. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1288792,
title = {Materials Data on BaLa2O4 by Materials Project},
abstractNote = {BaLa2O4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.27 Å. La3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. There are a spread of La–O bond distances ranging from 2.37–2.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent La3+ atoms to form distorted OBa2La4 octahedra that share corners with two equivalent OBa2La4 octahedra, edges with two equivalent OBa2La4 octahedra, and edges with four equivalent OBa2La2 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent La3+ atoms to form OBa2La2 tetrahedra that share corners with two equivalent OBa2La2 tetrahedra and edges with four equivalent OBa2La4 octahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent La3+ atoms.},
doi = {10.17188/1288792},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}