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Title: Materials Data on HfTi(PbO3)2 by Materials Project

Abstract

HfTi(PbO3)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form distorted HfO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Hf–O bond distances ranging from 1.95–2.38 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ti–O bond distances ranging from 1.84–2.26 Å. Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Hf4+, one Ti4+, and four equivalent Pb2+ atoms.

Publication Date:
Other Number(s):
mp-1224442
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; HfTi(PbO3)2; Hf-O-Pb-Ti
OSTI Identifier:
1752821
DOI:
https://doi.org/10.17188/1752821

Citation Formats

The Materials Project. Materials Data on HfTi(PbO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752821.
The Materials Project. Materials Data on HfTi(PbO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1752821
The Materials Project. 2020. "Materials Data on HfTi(PbO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1752821. https://www.osti.gov/servlets/purl/1752821. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1752821,
title = {Materials Data on HfTi(PbO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {HfTi(PbO3)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form distorted HfO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Hf–O bond distances ranging from 1.95–2.38 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ti–O bond distances ranging from 1.84–2.26 Å. Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Hf4+, one Ti4+, and four equivalent Pb2+ atoms.},
doi = {10.17188/1752821},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}