Materials Data on HfPbO3 by Materials Project
PbHfO3 crystallizes in the orthorhombic Pba2 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 corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Hf–O bond distances ranging from 2.03–2.22 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Hf–O bond distances ranging from 2.04–2.22 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.00 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Hf4+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Hf4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hf4+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Hf4+ 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:
- 1281615
- Report Number(s):
- mp-669414
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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