U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrO2 by Materials Project
Abstract
ZrO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are three shorter (2.13 Å) and three longer (2.14 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Zr–O bond distances ranging from 2.07–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Zr4+ atoms.
- Publication Date:
- Other Number(s):
- mp-775980
- 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-Zr; ZrO2; crystal structure
- OSTI Identifier:
- 1304001
- DOI:
- https://doi.org/10.17188/1304001
Citation Formats
Materials Data on ZrO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1304001.
Materials Data on ZrO2 by Materials Project. United States. doi:https://doi.org/10.17188/1304001
2020.
"Materials Data on ZrO2 by Materials Project". United States. doi:https://doi.org/10.17188/1304001. https://www.osti.gov/servlets/purl/1304001. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1304001,
title = {Materials Data on ZrO2 by Materials Project},
abstractNote = {ZrO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are three shorter (2.13 Å) and three longer (2.14 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Zr–O bond distances ranging from 2.07–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Zr4+ atoms.},
doi = {10.17188/1304001},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}