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Title: 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 » 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.« less

Publication Date:
Other Number(s):
mp-1220447
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; 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}
}