U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on La4Fe(NiO4)3 by Materials Project
Abstract
La4Fe(NiO4)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 2.41–2.81 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 2.40–2.80 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. All Fe–O bond lengths are 1.97 Å. There are three inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ni–O bond lengths. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent NiO6more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1223166
- 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; La4Fe(NiO4)3; Fe-La-Ni-O
- OSTI Identifier:
- 1678338
- DOI:
- https://doi.org/10.17188/1678338
Citation Formats
The Materials Project. Materials Data on La4Fe(NiO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1678338.
The Materials Project. Materials Data on La4Fe(NiO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1678338
The Materials Project. 2020.
"Materials Data on La4Fe(NiO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1678338. https://www.osti.gov/servlets/purl/1678338. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1678338,
title = {Materials Data on La4Fe(NiO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {La4Fe(NiO4)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 2.41–2.81 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 2.40–2.80 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. All Fe–O bond lengths are 1.97 Å. There are three inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ni–O bond lengths. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Ni–O bond distances ranging from 1.99–2.01 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Ni–O bond distances ranging from 1.95–1.97 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 Ni3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Ni3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Ni3+ atom.},
doi = {10.17188/1678338},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}