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Title: Materials Data on ZrPbO3 by Materials Project

Abstract

PbZrO3 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. There are a spread of Zr–O bond distances ranging from 2.08–2.23 Å. There are two inequivalent Pb2+ sites. In the first 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 2.52–3.04 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–2.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two equivalent Pb2+more » atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two Pb2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-542903
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:
1266779
DOI:
https://doi.org/10.17188/1266779

Citation Formats

The Materials Project. Materials Data on ZrPbO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266779.
The Materials Project. Materials Data on ZrPbO3 by Materials Project. United States. doi:https://doi.org/10.17188/1266779
The Materials Project. 2020. "Materials Data on ZrPbO3 by Materials Project". United States. doi:https://doi.org/10.17188/1266779. https://www.osti.gov/servlets/purl/1266779. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1266779,
title = {Materials Data on ZrPbO3 by Materials Project},
author = {The Materials Project},
abstractNote = {PbZrO3 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. There are a spread of Zr–O bond distances ranging from 2.08–2.23 Å. There are two inequivalent Pb2+ sites. In the first 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 2.52–3.04 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–2.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two Pb2+ atoms.},
doi = {10.17188/1266779},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}