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Title: Materials Data on ErMnFeO4 by Materials Project

Abstract

ErFeMnO4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with three equivalent MnO5 trigonal bipyramids, corners with three equivalent FeO5 trigonal bipyramids, and edges with six equivalent ErO6 octahedra. There are three shorter (2.25 Å) and three longer (2.33 Å) Er–O bond lengths. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three equivalent ErO6 octahedra, corners with six equivalent MnO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mn–O bond distances ranging from 1.92–2.06 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent ErO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Er3+ and one Fe3+ atom to form OEr3Fe tetrahedra that share corners with ninemore » OEr3Fe tetrahedra, corners with four OMn3Fe trigonal pyramids, and edges with three equivalent OEr3Mn tetrahedra. In the second O2- site, O2- is bonded to three equivalent Er3+ and one Mn2+ atom to form distorted OEr3Mn tetrahedra that share corners with nine OEr3Fe tetrahedra, corners with four OMn3Fe trigonal pyramids, and edges with three equivalent OEr3Fe tetrahedra. In the third O2- site, O2- is bonded to three equivalent Mn2+ and one Fe3+ atom to form OMn3Fe trigonal pyramids that share corners with four OEr3Fe tetrahedra, corners with six equivalent OMn3Fe trigonal pyramids, and edges with three equivalent OMnFe3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mn2+ and three equivalent Fe3+ atoms to form OMnFe3 trigonal pyramids that share corners with four OEr3Fe tetrahedra, corners with six equivalent OMnFe3 trigonal pyramids, and edges with three equivalent OMn3Fe trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-1225495
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; ErMnFeO4; Er-Fe-Mn-O
OSTI Identifier:
1728942
DOI:
https://doi.org/10.17188/1728942

Citation Formats

The Materials Project. Materials Data on ErMnFeO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728942.
The Materials Project. Materials Data on ErMnFeO4 by Materials Project. United States. doi:https://doi.org/10.17188/1728942
The Materials Project. 2020. "Materials Data on ErMnFeO4 by Materials Project". United States. doi:https://doi.org/10.17188/1728942. https://www.osti.gov/servlets/purl/1728942. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1728942,
title = {Materials Data on ErMnFeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {ErFeMnO4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with three equivalent MnO5 trigonal bipyramids, corners with three equivalent FeO5 trigonal bipyramids, and edges with six equivalent ErO6 octahedra. There are three shorter (2.25 Å) and three longer (2.33 Å) Er–O bond lengths. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three equivalent ErO6 octahedra, corners with six equivalent MnO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mn–O bond distances ranging from 1.92–2.06 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent ErO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Er3+ and one Fe3+ atom to form OEr3Fe tetrahedra that share corners with nine OEr3Fe tetrahedra, corners with four OMn3Fe trigonal pyramids, and edges with three equivalent OEr3Mn tetrahedra. In the second O2- site, O2- is bonded to three equivalent Er3+ and one Mn2+ atom to form distorted OEr3Mn tetrahedra that share corners with nine OEr3Fe tetrahedra, corners with four OMn3Fe trigonal pyramids, and edges with three equivalent OEr3Fe tetrahedra. In the third O2- site, O2- is bonded to three equivalent Mn2+ and one Fe3+ atom to form OMn3Fe trigonal pyramids that share corners with four OEr3Fe tetrahedra, corners with six equivalent OMn3Fe trigonal pyramids, and edges with three equivalent OMnFe3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mn2+ and three equivalent Fe3+ atoms to form OMnFe3 trigonal pyramids that share corners with four OEr3Fe tetrahedra, corners with six equivalent OMnFe3 trigonal pyramids, and edges with three equivalent OMn3Fe trigonal pyramids.},
doi = {10.17188/1728942},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}