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Title: Materials Data on Y2HfO5 by Materials Project

Abstract

Y2HfO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share corners with two equivalent YO7 hexagonal pyramids, corners with three equivalent HfO5 trigonal bipyramids, edges with five YO7 hexagonal pyramids, and edges with two equivalent HfO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.32–2.41 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share corners with two equivalent YO7 hexagonal pyramids, a cornercorner with one HfO5 trigonal bipyramid, edges with seven YO7 hexagonal pyramids, and edges with two equivalent HfO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.35–2.41 Å. Hf4+ is bonded to five O2- atoms to form distorted HfO5 trigonal bipyramids that share corners with four YO7 hexagonal pyramids, corners with two equivalent HfO5 trigonal bipyramids, and edges with four YO7 hexagonal pyramids. There are a spread of Hf–O bond distances ranging from 1.95–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded tomore » four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Hf4+ atom. In the third O2- site, O2- is bonded to three Y3+ and one Hf4+ atom to form distorted OY3Hf tetrahedra that share corners with nine OY4 tetrahedra and edges with five OY3Hf tetrahedra. In the fourth O2- site, O2- is bonded to two Y3+ and two equivalent Hf4+ atoms to form distorted OY2Hf2 tetrahedra that share corners with six OY4 tetrahedra and edges with five OY3Hf tetrahedra. In the fifth O2- site, O2- is bonded to three Y3+ and one Hf4+ atom to form OY3Hf tetrahedra that share corners with nine OY4 tetrahedra and edges with four OY3Hf tetrahedra.« less

Publication Date:
Other Number(s):
mp-772833
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:
1301501
DOI:
https://doi.org/10.17188/1301501

Citation Formats

The Materials Project. Materials Data on Y2HfO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301501.
The Materials Project. Materials Data on Y2HfO5 by Materials Project. United States. doi:https://doi.org/10.17188/1301501
The Materials Project. 2020. "Materials Data on Y2HfO5 by Materials Project". United States. doi:https://doi.org/10.17188/1301501. https://www.osti.gov/servlets/purl/1301501. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1301501,
title = {Materials Data on Y2HfO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Y2HfO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share corners with two equivalent YO7 hexagonal pyramids, corners with three equivalent HfO5 trigonal bipyramids, edges with five YO7 hexagonal pyramids, and edges with two equivalent HfO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.32–2.41 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share corners with two equivalent YO7 hexagonal pyramids, a cornercorner with one HfO5 trigonal bipyramid, edges with seven YO7 hexagonal pyramids, and edges with two equivalent HfO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.35–2.41 Å. Hf4+ is bonded to five O2- atoms to form distorted HfO5 trigonal bipyramids that share corners with four YO7 hexagonal pyramids, corners with two equivalent HfO5 trigonal bipyramids, and edges with four YO7 hexagonal pyramids. There are a spread of Hf–O bond distances ranging from 1.95–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Hf4+ atom. In the third O2- site, O2- is bonded to three Y3+ and one Hf4+ atom to form distorted OY3Hf tetrahedra that share corners with nine OY4 tetrahedra and edges with five OY3Hf tetrahedra. In the fourth O2- site, O2- is bonded to two Y3+ and two equivalent Hf4+ atoms to form distorted OY2Hf2 tetrahedra that share corners with six OY4 tetrahedra and edges with five OY3Hf tetrahedra. In the fifth O2- site, O2- is bonded to three Y3+ and one Hf4+ atom to form OY3Hf tetrahedra that share corners with nine OY4 tetrahedra and edges with four OY3Hf tetrahedra.},
doi = {10.17188/1301501},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}