U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PrHfO4 by Materials Project
Abstract
PrHfO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are four inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.50 Å) Pr–O bond lengths. In the second Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.50 Å) Pr–O bond lengths. In the third Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.50 Å) Pr–O bond lengths. In the fourth Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.50 Å) Pr–O bond lengths. There are four inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Hf–O bond lengths are 2.01 Å. In the second Hf4+ site, Hf4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Hf–O bond lengths aremore »
- Publication Date:
- Other Number(s):
- mp-1101671
- 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-Pr; PrHfO4; crystal structure
- OSTI Identifier:
- 1685211
- DOI:
- https://doi.org/10.17188/1685211
Citation Formats
Materials Data on PrHfO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1685211.
Materials Data on PrHfO4 by Materials Project. United States. doi:https://doi.org/10.17188/1685211
2020.
"Materials Data on PrHfO4 by Materials Project". United States. doi:https://doi.org/10.17188/1685211. https://www.osti.gov/servlets/purl/1685211. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1685211,
title = {Materials Data on PrHfO4 by Materials Project},
abstractNote = {PrHfO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are four inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.50 Å) Pr–O bond lengths. In the second Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.50 Å) Pr–O bond lengths. In the third Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.50 Å) Pr–O bond lengths. In the fourth Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.50 Å) Pr–O bond lengths. There are four inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Hf–O bond lengths are 2.01 Å. In the second Hf4+ site, Hf4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Hf–O bond lengths are 2.01 Å. In the third Hf4+ site, Hf4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Hf–O bond lengths are 2.01 Å. In the fourth Hf4+ site, Hf4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Hf–O bond lengths are 2.01 Å. O2- is bonded in a 1-coordinate geometry to two Pr4+ and one Hf4+ atom.},
doi = {10.17188/1685211},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}