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Title: Materials Data on Y2Hf2O7 by Materials Project

Abstract

Y2Hf2O7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.58 Å. Hf4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing HfO5 trigonal bipyramids. There are a spread of Hf–O bond distances ranging from 1.98–2.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Hf4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Hf4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Hf4+ atoms.

Publication Date:
Other Number(s):
mp-771260
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; Y2Hf2O7; Hf-O-Y
OSTI Identifier:
1300403
DOI:
10.17188/1300403

Citation Formats

The Materials Project. Materials Data on Y2Hf2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300403.
The Materials Project. Materials Data on Y2Hf2O7 by Materials Project. United States. doi:10.17188/1300403.
The Materials Project. 2020. "Materials Data on Y2Hf2O7 by Materials Project". United States. doi:10.17188/1300403. https://www.osti.gov/servlets/purl/1300403. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1300403,
title = {Materials Data on Y2Hf2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Y2Hf2O7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.58 Å. Hf4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing HfO5 trigonal bipyramids. There are a spread of Hf–O bond distances ranging from 1.98–2.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Hf4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Hf4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Hf4+ atoms.},
doi = {10.17188/1300403},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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