U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PrHfO14 by Materials Project
Abstract
PrHfO14 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded to sixteen O atoms to form PrO16 tetrahedra that share corners with four equivalent PrO16 tetrahedra and faces with four equivalent HfO12 cuboctahedra. There are four shorter (2.34 Å) and twelve longer (2.92 Å) Pr–O bond lengths. Hf is bonded to twelve equivalent O atoms to form HfO12 cuboctahedra that share faces with four equivalent PrO16 tetrahedra. All Hf–O bond lengths are 2.30 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Pr, one Hf, and four equivalent O atoms. There is two shorter (1.90 Å) and two longer (1.99 Å) O–O bond length. In the second O site, O is bonded in a linear geometry to two equivalent Pr atoms.
- Publication Date:
- Other Number(s):
- mp-1210271
- 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; PrHfO14; crystal structure
- OSTI Identifier:
- 1711268
- DOI:
- https://doi.org/10.17188/1711268
Citation Formats
Materials Data on PrHfO14 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1711268.
Materials Data on PrHfO14 by Materials Project. United States. doi:https://doi.org/10.17188/1711268
2019.
"Materials Data on PrHfO14 by Materials Project". United States. doi:https://doi.org/10.17188/1711268. https://www.osti.gov/servlets/purl/1711268. Pub date:Sat Jan 12 04:00:00 UTC 2019
@article{osti_1711268,
title = {Materials Data on PrHfO14 by Materials Project},
abstractNote = {PrHfO14 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded to sixteen O atoms to form PrO16 tetrahedra that share corners with four equivalent PrO16 tetrahedra and faces with four equivalent HfO12 cuboctahedra. There are four shorter (2.34 Å) and twelve longer (2.92 Å) Pr–O bond lengths. Hf is bonded to twelve equivalent O atoms to form HfO12 cuboctahedra that share faces with four equivalent PrO16 tetrahedra. All Hf–O bond lengths are 2.30 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Pr, one Hf, and four equivalent O atoms. There is two shorter (1.90 Å) and two longer (1.99 Å) O–O bond length. In the second O site, O is bonded in a linear geometry to two equivalent Pr atoms.},
doi = {10.17188/1711268},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}