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Title: Materials Data on PrHfO3 by Materials Project

Abstract

PrHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.87 Å. Hf is bonded to six O atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Hf–O bond distances ranging from 2.10–2.16 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Pr and two equivalent Hf atoms to form distorted corner-sharing OPr2Hf2 tetrahedra. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Pr and two equivalent Hf atoms.

Publication Date:
Other Number(s):
mp-755462
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; PrHfO3; Hf-O-Pr
OSTI Identifier:
1290020
DOI:
10.17188/1290020

Citation Formats

The Materials Project. Materials Data on PrHfO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290020.
The Materials Project. Materials Data on PrHfO3 by Materials Project. United States. doi:10.17188/1290020.
The Materials Project. 2020. "Materials Data on PrHfO3 by Materials Project". United States. doi:10.17188/1290020. https://www.osti.gov/servlets/purl/1290020. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290020,
title = {Materials Data on PrHfO3 by Materials Project},
author = {The Materials Project},
abstractNote = {PrHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.87 Å. Hf is bonded to six O atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Hf–O bond distances ranging from 2.10–2.16 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Pr and two equivalent Hf atoms to form distorted corner-sharing OPr2Hf2 tetrahedra. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Pr and two equivalent Hf atoms.},
doi = {10.17188/1290020},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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