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Title: Materials Data on Er2FeSbO7 by Materials Project

Abstract

Er2FeSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.47 Å. In the second Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.48 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.98 Å) and four longer (2.00 Å) Fe–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (1.99 Å) and two longer (2.02 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with sixteen OEr4 tetrahedramore » and edges with six OEr2Fe2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OEr2Fe2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing OEr2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Er3+, one Fe3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OEr2FeSb tetrahedra.« less

Publication Date:
Other Number(s):
mp-1225637
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; Er2FeSbO7; Er-Fe-O-Sb
OSTI Identifier:
1724876
DOI:
https://doi.org/10.17188/1724876

Citation Formats

The Materials Project. Materials Data on Er2FeSbO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1724876.
The Materials Project. Materials Data on Er2FeSbO7 by Materials Project. United States. doi:https://doi.org/10.17188/1724876
The Materials Project. 2020. "Materials Data on Er2FeSbO7 by Materials Project". United States. doi:https://doi.org/10.17188/1724876. https://www.osti.gov/servlets/purl/1724876. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1724876,
title = {Materials Data on Er2FeSbO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Er2FeSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.47 Å. In the second Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.48 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.98 Å) and four longer (2.00 Å) Fe–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (1.99 Å) and two longer (2.02 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with sixteen OEr4 tetrahedra and edges with six OEr2Fe2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OEr2Fe2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing OEr2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Er3+, one Fe3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OEr2FeSb tetrahedra.},
doi = {10.17188/1724876},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}