Materials Data on HfPbO3 by Materials Project
PbHfO3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Hf4+ is bonded to five O2- atoms to form corner-sharing HfO5 square pyramids. There are a spread of Hf–O bond distances ranging from 2.02–2.10 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.64 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.17–2.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Pb2+ 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:
- 1676306
- Report Number(s):
- mp-1181854
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on HfPbO3 by Materials Project
Materials Data on HfPbO3 by Materials Project