U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on La4Fe3NiO12 by Materials Project
Abstract
La4Fe3NiO12 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 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.86 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.87 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. There are four shorter (2.02 Å) and two longer (2.03 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Fe–O bond distances ranging from 2.00–2.03 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra andmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1223185
- 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; La4Fe3NiO12; Fe-La-Ni-O
- OSTI Identifier:
- 1710904
- DOI:
- https://doi.org/10.17188/1710904
Citation Formats
The Materials Project. Materials Data on La4Fe3NiO12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1710904.
The Materials Project. Materials Data on La4Fe3NiO12 by Materials Project. United States. doi:https://doi.org/10.17188/1710904
The Materials Project. 2020.
"Materials Data on La4Fe3NiO12 by Materials Project". United States. doi:https://doi.org/10.17188/1710904. https://www.osti.gov/servlets/purl/1710904. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1710904,
title = {Materials Data on La4Fe3NiO12 by Materials Project},
author = {The Materials Project},
abstractNote = {La4Fe3NiO12 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 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.86 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.87 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. There are four shorter (2.02 Å) and two longer (2.03 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Fe–O bond distances ranging from 2.00–2.03 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are four shorter (1.99 Å) and two longer (2.06 Å) Fe–O bond lengths. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are two shorter (2.05 Å) and four longer (2.06 Å) Ni–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Fe3+, and one Ni3+ atom. 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 Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Ni3+ atom.},
doi = {10.17188/1710904},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}