U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on La4Fe(NiO5)2 by Materials Project
Abstract
La4Fe(NiO5)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.82 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.80 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.82 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–3.02 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four equivalent FeO6 octahedra, andmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1223077
- 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(NiO5)2; Fe-La-Ni-O
- OSTI Identifier:
- 1705198
- DOI:
- https://doi.org/10.17188/1705198
Citation Formats
The Materials Project. Materials Data on La4Fe(NiO5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1705198.
The Materials Project. Materials Data on La4Fe(NiO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1705198
The Materials Project. 2020.
"Materials Data on La4Fe(NiO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1705198. https://www.osti.gov/servlets/purl/1705198. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1705198,
title = {Materials Data on La4Fe(NiO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {La4Fe(NiO5)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.82 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.80 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.82 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–3.02 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Fe–O bond distances ranging from 1.93–2.23 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five NiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 1.95–2.19 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five NiO6 octahedra, and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ni–O bond distances ranging from 1.94–2.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five La3+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLa5Fe octahedra. The corner-sharing octahedral tilt angles are 19°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to five La3+ and one Ni+2.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four La3+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Ni+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Fe3+, and one Ni+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Ni+2.50+ atoms. In the seventh O2- site, O2- is bonded to four La3+ and two equivalent Ni+2.50+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 3°.},
doi = {10.17188/1705198},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}