U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nd(FeO2)3 by Materials Project
Abstract
Nd(FeO2)3 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.29 Å) and three longer (2.57 Å) Nd–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are three shorter (2.08 Å) and three longer (2.09 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–59°. There are three shorter (2.00 Å) and three longer (2.12 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are three shorter (1.99 Å) and three longer (2.10 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1220447
- 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; Nd(FeO2)3; Fe-Nd-O
- OSTI Identifier:
- 1724735
- DOI:
- https://doi.org/10.17188/1724735
Citation Formats
The Materials Project. Materials Data on Nd(FeO2)3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1724735.
The Materials Project. Materials Data on Nd(FeO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1724735
The Materials Project. 2019.
"Materials Data on Nd(FeO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1724735. https://www.osti.gov/servlets/purl/1724735. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1724735,
title = {Materials Data on Nd(FeO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd(FeO2)3 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.29 Å) and three longer (2.57 Å) Nd–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are three shorter (2.08 Å) and three longer (2.09 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–59°. There are three shorter (2.00 Å) and three longer (2.12 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are three shorter (1.99 Å) and three longer (2.10 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+ and three Fe3+ atoms. In the second O2- site, O2- is bonded to one Nd3+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing ONdFe3 tetrahedra.},
doi = {10.17188/1724735},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}