U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on La4Fe(CoO4)3 by Materials Project
Abstract
La4Fe(CoO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.80 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.85 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There is four shorter (1.93 Å) and two longer (2.06 Å) Co–O bond length. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedramore »
- Publication Date:
- Other Number(s):
- mp-1223109
- 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; Co-Fe-La-O; La4Fe(CoO4)3; crystal structure
- OSTI Identifier:
- 1677181
- DOI:
- https://doi.org/10.17188/1677181
Citation Formats
Materials Data on La4Fe(CoO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1677181.
Materials Data on La4Fe(CoO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1677181
2020.
"Materials Data on La4Fe(CoO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1677181. https://www.osti.gov/servlets/purl/1677181. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1677181,
title = {Materials Data on La4Fe(CoO4)3 by Materials Project},
abstractNote = {La4Fe(CoO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.80 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.85 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There is four shorter (1.93 Å) and two longer (2.06 Å) Co–O bond length. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are four shorter (2.02 Å) and two longer (2.05 Å) Co–O bond lengths. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Co–O bond distances ranging from 1.92–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Co3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Co3+ atom.},
doi = {10.17188/1677181},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}