U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrPbO3 by Materials Project
Abstract
PbZrO3 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Pba2 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 octahedra tilt angles range from 9–24°. There are a spread of Zr–O bond distances ranging from 2.05–2.30 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of Zr–O bond distances ranging from 2.04–2.29 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.07 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 2.35–2.62 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Zr4+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-647557
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; ZrPbO3; O-Pb-Zr
- OSTI Identifier:
- 1280726
- DOI:
- https://doi.org/10.17188/1280726
Citation Formats
The Materials Project. Materials Data on ZrPbO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1280726.
The Materials Project. Materials Data on ZrPbO3 by Materials Project. United States. doi:https://doi.org/10.17188/1280726
The Materials Project. 2020.
"Materials Data on ZrPbO3 by Materials Project". United States. doi:https://doi.org/10.17188/1280726. https://www.osti.gov/servlets/purl/1280726. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1280726,
title = {Materials Data on ZrPbO3 by Materials Project},
author = {The Materials Project},
abstractNote = {PbZrO3 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Pba2 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 octahedra tilt angles range from 9–24°. There are a spread of Zr–O bond distances ranging from 2.05–2.30 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of Zr–O bond distances ranging from 2.04–2.29 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.07 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 2.35–2.62 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zr4+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms.},
doi = {10.17188/1280726},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}