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Title: Materials Data on Er2Zr2O7 by Materials Project

Abstract

Er2Zr2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er3+ is bonded to six O2- atoms to form distorted ErO6 pentagonal pyramids that share corners with four equivalent ZrO5 trigonal bipyramids, edges with three equivalent ErO6 pentagonal pyramids, and edges with two equivalent ZrO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.19–2.34 Å. Zr4+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share corners with four equivalent ErO6 pentagonal pyramids, a cornercorner with one ZrO5 trigonal bipyramid, edges with two equivalent ErO6 pentagonal pyramids, and an edgeedge with one ZrO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 1.97–2.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Zr4+ atom. In the third O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Zr4+ atoms to form distorted edge-sharing OEr2Zr2 trigonal pyramids.

Publication Date:
Other Number(s):
mp-1178353
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:
1655556
DOI:
https://doi.org/10.17188/1655556

Citation Formats

The Materials Project. Materials Data on Er2Zr2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655556.
The Materials Project. Materials Data on Er2Zr2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1655556
The Materials Project. 2020. "Materials Data on Er2Zr2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1655556. https://www.osti.gov/servlets/purl/1655556. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1655556,
title = {Materials Data on Er2Zr2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Er2Zr2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er3+ is bonded to six O2- atoms to form distorted ErO6 pentagonal pyramids that share corners with four equivalent ZrO5 trigonal bipyramids, edges with three equivalent ErO6 pentagonal pyramids, and edges with two equivalent ZrO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.19–2.34 Å. Zr4+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share corners with four equivalent ErO6 pentagonal pyramids, a cornercorner with one ZrO5 trigonal bipyramid, edges with two equivalent ErO6 pentagonal pyramids, and an edgeedge with one ZrO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 1.97–2.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Zr4+ atom. In the third O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Zr4+ atoms to form distorted edge-sharing OEr2Zr2 trigonal pyramids.},
doi = {10.17188/1655556},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}