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Title: 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 2.42–2.79 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 2.41–2.80 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is four shorter (1.96 Å) and two longer (1.97 Å) Fe–O bond length. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent FeO6 octahedra and corners with three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Ni–O bond distances ranging from 1.98–2.01 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range frommore » 19–20°. There are a spread of Ni–O bond distances ranging from 1.96–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Ni3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Fe3+, and one Ni3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ni3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Ni3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni3+ atoms.« less

Publication Date:
Other Number(s):
mp-1223100
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; La4Fe(NiO4)3; Fe-La-Ni-O
OSTI Identifier:
1681483
DOI:
https://doi.org/10.17188/1681483

Citation Formats

The Materials Project. Materials Data on La4Fe(NiO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681483.
The Materials Project. Materials Data on La4Fe(NiO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1681483
The Materials Project. 2020. "Materials Data on La4Fe(NiO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1681483. https://www.osti.gov/servlets/purl/1681483. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1681483,
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 2.42–2.79 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 2.41–2.80 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is four shorter (1.96 Å) and two longer (1.97 Å) Fe–O bond length. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent FeO6 octahedra and corners with three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Ni–O bond distances ranging from 1.98–2.01 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Ni–O bond distances ranging from 1.96–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Ni3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Fe3+, and one Ni3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ni3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Ni3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni3+ atoms.},
doi = {10.17188/1681483},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}