U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on HfO2 by Materials Project
Abstract
HfO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Hf–O bond distances ranging from 2.09–2.11 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Hf–O bond distances ranging from 2.04–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Hf4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Hf4+ atoms.
- Publication Date:
- Other Number(s):
- mp-776097
- 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; Hf-O; HfO2; crystal structure
- OSTI Identifier:
- 1304128
- DOI:
- https://doi.org/10.17188/1304128
Citation Formats
Materials Data on HfO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1304128.
Materials Data on HfO2 by Materials Project. United States. doi:https://doi.org/10.17188/1304128
2020.
"Materials Data on HfO2 by Materials Project". United States. doi:https://doi.org/10.17188/1304128. https://www.osti.gov/servlets/purl/1304128. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1304128,
title = {Materials Data on HfO2 by Materials Project},
abstractNote = {HfO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Hf–O bond distances ranging from 2.09–2.11 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Hf–O bond distances ranging from 2.04–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Hf4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Hf4+ atoms.},
doi = {10.17188/1304128},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}