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Title: Materials Data on Er2Hf2O7 by Materials Project

Abstract

Er2Hf2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.26 Å) and six longer (2.50 Å) Er–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Hf–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Hf2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra.

Publication Date:
Other Number(s):
mp-557890
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; Er2Hf2O7; Er-Hf-O
OSTI Identifier:
1270066
DOI:
https://doi.org/10.17188/1270066

Citation Formats

The Materials Project. Materials Data on Er2Hf2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270066.
The Materials Project. Materials Data on Er2Hf2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1270066
The Materials Project. 2020. "Materials Data on Er2Hf2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1270066. https://www.osti.gov/servlets/purl/1270066. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1270066,
title = {Materials Data on Er2Hf2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Er2Hf2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.26 Å) and six longer (2.50 Å) Er–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Hf–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Hf2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra.},
doi = {10.17188/1270066},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}