U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SrZrO3 by Materials Project
Abstract
SrZrO3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.92 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.64 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 0–26°. 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 distorted linear geometry to four Sr2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Zr4+ atoms.
- Publication Date:
- Other Number(s):
- mp-1020622
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; O-Sr-Zr; SrZrO3; crystal structure
- OSTI Identifier:
- 1351502
- DOI:
- https://doi.org/10.17188/1351502
Citation Formats
Materials Data on SrZrO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1351502.
Materials Data on SrZrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1351502
2020.
"Materials Data on SrZrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1351502. https://www.osti.gov/servlets/purl/1351502. Pub date:Wed Jul 22 04:00:00 UTC 2020
@article{osti_1351502,
title = {Materials Data on SrZrO3 by Materials Project},
abstractNote = {SrZrO3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.92 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.64 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 0–26°. 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 distorted linear geometry to four Sr2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Zr4+ atoms.},
doi = {10.17188/1351502},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}