Materials Data on ZrPbO3 by Materials Project
PbZrO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Zr–O bond lengths are 2.14 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Zr–O bond lengths are 2.14 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.96 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two 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:
- 1290228
- Report Number(s):
- mp-755798
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on ZrPbO3 by Materials Project
Materials Data on ZrPbO3 by Materials Project