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Title: Materials Data on Er2Zr2O7 by Materials Project

Abstract

Er2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing ErO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.26 Å) and four longer (2.28 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.16–2.30 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.58 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.34 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Zr4+ atoms to form OEr2Zr2 tetrahedra that share corners with ten OEr2Zr2 tetrahedra and an edgeedge with one OZr4 tetrahedra. In the second O2- site,more » O2- is bonded in a 4-coordinate geometry to three Er3+ and one Zr4+ atom. In the third O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Zr4+ atoms to form OEr2Zr2 tetrahedra that share corners with ten OEr2Zr2 tetrahedra and edges with five OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to one Er3+ and three Zr4+ atoms to form a mixture of edge and corner-sharing OErZr3 tetrahedra.« less

Publication Date:
Other Number(s):
mp-674842
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; Er2Zr2O7; Er-O-Zr
OSTI Identifier:
1282528
DOI:
https://doi.org/10.17188/1282528

Citation Formats

The Materials Project. Materials Data on Er2Zr2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282528.
The Materials Project. Materials Data on Er2Zr2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1282528
The Materials Project. 2020. "Materials Data on Er2Zr2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1282528. https://www.osti.gov/servlets/purl/1282528. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1282528,
title = {Materials Data on Er2Zr2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Er2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing ErO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.26 Å) and four longer (2.28 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.16–2.30 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.58 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.34 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Zr4+ atoms to form OEr2Zr2 tetrahedra that share corners with ten OEr2Zr2 tetrahedra and an edgeedge with one OZr4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Zr4+ atom. In the third O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Zr4+ atoms to form OEr2Zr2 tetrahedra that share corners with ten OEr2Zr2 tetrahedra and edges with five OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to one Er3+ and three Zr4+ atoms to form a mixture of edge and corner-sharing OErZr3 tetrahedra.},
doi = {10.17188/1282528},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}