U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaLaFeO4 by Materials Project
Abstract
CaLaFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.79 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.79 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Fe–O bond distances ranging from 1.96–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, four equivalent La3+, and one Fe3+ atom to form distorted OCaLa4Fe octahedra that share corners with seventeen OCa2La2Fe2 octahedra, edges with eight OCaLa4Fe octahedra, and faces with four equivalent OCa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to four equivalent Ca2+, one La3+, and one Fe3+ atom to form distorted OCa4LaFe octahedra that share corners with seventeen OCa2La2Fe2 octahedra, edges with eight OCaLa4Fe octahedra, and faces with four equivalent OCa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. Inmore »
- Publication Date:
- Other Number(s):
- mp-1227068
- 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; Ca-Fe-La-O; CaLaFeO4; crystal structure
- OSTI Identifier:
- 1709578
- DOI:
- https://doi.org/10.17188/1709578
Citation Formats
Materials Data on CaLaFeO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1709578.
Materials Data on CaLaFeO4 by Materials Project. United States. doi:https://doi.org/10.17188/1709578
2020.
"Materials Data on CaLaFeO4 by Materials Project". United States. doi:https://doi.org/10.17188/1709578. https://www.osti.gov/servlets/purl/1709578. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1709578,
title = {Materials Data on CaLaFeO4 by Materials Project},
abstractNote = {CaLaFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.79 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.79 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Fe–O bond distances ranging from 1.96–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, four equivalent La3+, and one Fe3+ atom to form distorted OCaLa4Fe octahedra that share corners with seventeen OCa2La2Fe2 octahedra, edges with eight OCaLa4Fe octahedra, and faces with four equivalent OCa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to four equivalent Ca2+, one La3+, and one Fe3+ atom to form distorted OCa4LaFe octahedra that share corners with seventeen OCa2La2Fe2 octahedra, edges with eight OCaLa4Fe octahedra, and faces with four equivalent OCa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent La3+, and two equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 7–52°.},
doi = {10.17188/1709578},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}