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Title: Materials Data on SrZrO3 by Materials Project

Abstract

SrZrO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra and faces with eight ZrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.74–2.99 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are three shorter (2.08 Å) and three longer (2.12 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are three shorter (2.10 Å) and three longer (2.11 Å) Zr–O bond lengths.more » There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Zr4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557203
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; SrZrO3; O-Sr-Zr
OSTI Identifier:
1269739
DOI:
10.17188/1269739

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SrZrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269739.
Persson, Kristin, & Project, Materials. Materials Data on SrZrO3 by Materials Project. United States. doi:10.17188/1269739.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SrZrO3 by Materials Project". United States. doi:10.17188/1269739. https://www.osti.gov/servlets/purl/1269739. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1269739,
title = {Materials Data on SrZrO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {SrZrO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra and faces with eight ZrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.74–2.99 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are three shorter (2.08 Å) and three longer (2.12 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are three shorter (2.10 Å) and three longer (2.11 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Zr4+ atoms.},
doi = {10.17188/1269739},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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