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Title: Materials Data on YEr(FeO3)2 by Materials Project

Abstract

ErY(FeO3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Er3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.22–2.72 Å. Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.76 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OY2Fe2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OEr2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Er3+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Er3+, one Y3+, and two equivalent Fe3+ atoms.

Publication Date:
Other Number(s):
mp-1216032
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; YEr(FeO3)2; Er-Fe-O-Y
OSTI Identifier:
1651750
DOI:
https://doi.org/10.17188/1651750

Citation Formats

The Materials Project. Materials Data on YEr(FeO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651750.
The Materials Project. Materials Data on YEr(FeO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1651750
The Materials Project. 2020. "Materials Data on YEr(FeO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1651750. https://www.osti.gov/servlets/purl/1651750. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1651750,
title = {Materials Data on YEr(FeO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ErY(FeO3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Er3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.22–2.72 Å. Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.76 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OY2Fe2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OEr2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Er3+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Er3+, one Y3+, and two equivalent Fe3+ atoms.},
doi = {10.17188/1651750},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}