U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZnO2 by Materials Project
Abstract
ZnO2 is Pyrite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent ZnO6 octahedra, corners with six OZn3O tetrahedra, and edges with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Zn–O bond distances ranging from 2.11–2.15 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Zn and one O atom to form distorted OZn3O tetrahedra that share corners with three equivalent ZnO6 octahedra, corners with nine OZn3O tetrahedra, and edges with three OZn3O tetrahedra. The corner-sharing octahedra tilt angles range from 66–74°. The O–O bond length is 1.50 Å. In the second O site, O is bonded to three equivalent Zn and one O atom to form OZn3O tetrahedra that share corners with three equivalent ZnO6 octahedra, corners with thirteen OZn3O tetrahedra, and an edgeedge with one OZn3O tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°.
- Publication Date:
- Other Number(s):
- mp-1102744
- 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-Zn; ZnO2; crystal structure
- OSTI Identifier:
- 1663535
- DOI:
- https://doi.org/10.17188/1663535
Citation Formats
Materials Data on ZnO2 by Materials Project. United States: N. p., 2018.
Web. doi:10.17188/1663535.
Materials Data on ZnO2 by Materials Project. United States. doi:https://doi.org/10.17188/1663535
2018.
"Materials Data on ZnO2 by Materials Project". United States. doi:https://doi.org/10.17188/1663535. https://www.osti.gov/servlets/purl/1663535. Pub date:Wed Jul 18 04:00:00 UTC 2018
@article{osti_1663535,
title = {Materials Data on ZnO2 by Materials Project},
abstractNote = {ZnO2 is Pyrite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent ZnO6 octahedra, corners with six OZn3O tetrahedra, and edges with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Zn–O bond distances ranging from 2.11–2.15 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Zn and one O atom to form distorted OZn3O tetrahedra that share corners with three equivalent ZnO6 octahedra, corners with nine OZn3O tetrahedra, and edges with three OZn3O tetrahedra. The corner-sharing octahedra tilt angles range from 66–74°. The O–O bond length is 1.50 Å. In the second O site, O is bonded to three equivalent Zn and one O atom to form OZn3O tetrahedra that share corners with three equivalent ZnO6 octahedra, corners with thirteen OZn3O tetrahedra, and an edgeedge with one OZn3O tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°.},
doi = {10.17188/1663535},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 18 04:00:00 UTC 2018},
month = {Wed Jul 18 04:00:00 UTC 2018}
}