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Title: Materials Data on Sr4Zr3O10 by Materials Project

Abstract

Sr4Zr3O10 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.91 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are two shorter (2.12 Å) and four longer (2.13 Å) Zr–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry tomore » three equivalent Sr2+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Zr4+ atoms.« less

Publication Date:
Other Number(s):
mp-1208748
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; Sr4Zr3O10; O-Sr-Zr
OSTI Identifier:
1724731
DOI:
https://doi.org/10.17188/1724731

Citation Formats

The Materials Project. Materials Data on Sr4Zr3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1724731.
The Materials Project. Materials Data on Sr4Zr3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1724731
The Materials Project. 2020. "Materials Data on Sr4Zr3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1724731. https://www.osti.gov/servlets/purl/1724731. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1724731,
title = {Materials Data on Sr4Zr3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr4Zr3O10 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.91 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are two shorter (2.12 Å) and four longer (2.13 Å) Zr–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Zr4+ atoms.},
doi = {10.17188/1724731},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}