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Title: Materials Data on HfPbO3 by Materials Project

Abstract

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+more » 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-669414
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; HfPbO3; Hf-O-Pb
OSTI Identifier:
1281615
DOI:
10.17188/1281615

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on HfPbO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281615.
Persson, Kristin, & Project, Materials. Materials Data on HfPbO3 by Materials Project. United States. doi:10.17188/1281615.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on HfPbO3 by Materials Project". United States. doi:10.17188/1281615. https://www.osti.gov/servlets/purl/1281615. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281615,
title = {Materials Data on HfPbO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {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.},
doi = {10.17188/1281615},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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