DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on HfPbO3 by Materials Project

Abstract

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 amore » 2-coordinate geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1181854
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; HfPbO3; Hf-O-Pb
OSTI Identifier:
1676306
DOI:
https://doi.org/10.17188/1676306

Citation Formats

The Materials Project. Materials Data on HfPbO3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1676306.
The Materials Project. Materials Data on HfPbO3 by Materials Project. United States. doi:https://doi.org/10.17188/1676306
The Materials Project. 2019. "Materials Data on HfPbO3 by Materials Project". United States. doi:https://doi.org/10.17188/1676306. https://www.osti.gov/servlets/purl/1676306. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1676306,
title = {Materials Data on HfPbO3 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1676306},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}