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Title: Materials Data on Sr2ZrO4 by Materials Project

Abstract

Sr2ZrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.96 Å. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.13 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Zr4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Zr4+ atom to form distorted OSr5Zr octahedra that share corners with seventeen OSr4Zr2 octahedra, edges with eight equivalent OSr5Zr octahedra, and faces with four equivalent OSr4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

Authors:
Publication Date:
Other Number(s):
mp-1025349
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sr2ZrO4; O-Sr-Zr
OSTI Identifier:
1355641
DOI:
https://doi.org/10.17188/1355641

Citation Formats

The Materials Project. Materials Data on Sr2ZrO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1355641.
The Materials Project. Materials Data on Sr2ZrO4 by Materials Project. United States. doi:https://doi.org/10.17188/1355641
The Materials Project. 2020. "Materials Data on Sr2ZrO4 by Materials Project". United States. doi:https://doi.org/10.17188/1355641. https://www.osti.gov/servlets/purl/1355641. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1355641,
title = {Materials Data on Sr2ZrO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2ZrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.96 Å. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.13 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Zr4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Zr4+ atom to form distorted OSr5Zr octahedra that share corners with seventeen OSr4Zr2 octahedra, edges with eight equivalent OSr5Zr octahedra, and faces with four equivalent OSr4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.},
doi = {10.17188/1355641},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}