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Title: Materials Data on SrZrO3 by Materials Project

Abstract

SrZrO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.63 Å) and four longer (2.92 Å) Sr–O bond lengths. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are two shorter (2.11 Å) and four longer (2.12 Å) Zr–O bond lengths. 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 Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Zr4+ atoms.

Publication Date:
Other Number(s):
mp-5076
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:
1262792
DOI:
https://doi.org/10.17188/1262792

Citation Formats

The Materials Project. Materials Data on SrZrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262792.
The Materials Project. Materials Data on SrZrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1262792
The Materials Project. 2020. "Materials Data on SrZrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1262792. https://www.osti.gov/servlets/purl/1262792. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1262792,
title = {Materials Data on SrZrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {SrZrO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.63 Å) and four longer (2.92 Å) Sr–O bond lengths. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are two shorter (2.11 Å) and four longer (2.12 Å) Zr–O bond lengths. 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 Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Zr4+ atoms.},
doi = {10.17188/1262792},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}