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Title: Materials Data on SrHfO3 by Materials Project

Abstract

SrHfO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to five O2- atoms. There are one shorter (2.53 Å) and four longer (2.65 Å) Sr–O bond lengths. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. All Hf–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+ and two equivalent Hf4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-13109
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; SrHfO3; Hf-O-Sr
OSTI Identifier:
1189389
DOI:
10.17188/1189389

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SrHfO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1189389.
Persson, Kristin, & Project, Materials. Materials Data on SrHfO3 by Materials Project. United States. doi:10.17188/1189389.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SrHfO3 by Materials Project". United States. doi:10.17188/1189389. https://www.osti.gov/servlets/purl/1189389. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1189389,
title = {Materials Data on SrHfO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {SrHfO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to five O2- atoms. There are one shorter (2.53 Å) and four longer (2.65 Å) Sr–O bond lengths. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. All Hf–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+ and two equivalent Hf4+ atoms.},
doi = {10.17188/1189389},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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