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Title: Materials Data on Y2HfO5 by Materials Project

Abstract

Y2HfO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.46 Å. Hf4+ is bonded to six O2- atoms to form distorted corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Hf–O bond distances ranging from 2.03–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Hf4+ atom. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OY3Hf tetrahedra. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Hf4+ atoms to form distorted OY2Hf2 tetrahedra that share corners with four OY2Hf2 tetrahedra and edges with four equivalent OY3Hf tetrahedra.

Publication Date:
Other Number(s):
mp-755537
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; Y2HfO5; Hf-O-Y
OSTI Identifier:
1290046
DOI:
10.17188/1290046

Citation Formats

The Materials Project. Materials Data on Y2HfO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290046.
The Materials Project. Materials Data on Y2HfO5 by Materials Project. United States. doi:10.17188/1290046.
The Materials Project. 2020. "Materials Data on Y2HfO5 by Materials Project". United States. doi:10.17188/1290046. https://www.osti.gov/servlets/purl/1290046. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290046,
title = {Materials Data on Y2HfO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Y2HfO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.46 Å. Hf4+ is bonded to six O2- atoms to form distorted corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Hf–O bond distances ranging from 2.03–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Hf4+ atom. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OY3Hf tetrahedra. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Hf4+ atoms to form distorted OY2Hf2 tetrahedra that share corners with four OY2Hf2 tetrahedra and edges with four equivalent OY3Hf tetrahedra.},
doi = {10.17188/1290046},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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