Materials Data on PrHfO3 by Materials Project
PrHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.87 Å. Hf is bonded to six O atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Hf–O bond distances ranging from 2.10–2.16 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Pr and two equivalent Hf atoms to form distorted corner-sharing OPr2Hf2 tetrahedra. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Pr and two equivalent Hf atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1290020
- Report Number(s):
- mp-755462
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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