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Title: Materials Data on TiPbO3 by Materials Project

Abstract

PbTiO3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There is one shorter (1.75 Å) and four longer (1.99 Å) Ti–O bond length. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.85 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms.

Publication Date:
Other Number(s):
mp-20459
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; TiPbO3; O-Pb-Ti
OSTI Identifier:
1195590
DOI:
https://doi.org/10.17188/1195590

Citation Formats

The Materials Project. Materials Data on TiPbO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1195590.
The Materials Project. Materials Data on TiPbO3 by Materials Project. United States. doi:https://doi.org/10.17188/1195590
The Materials Project. 2020. "Materials Data on TiPbO3 by Materials Project". United States. doi:https://doi.org/10.17188/1195590. https://www.osti.gov/servlets/purl/1195590. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1195590,
title = {Materials Data on TiPbO3 by Materials Project},
author = {The Materials Project},
abstractNote = {PbTiO3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There is one shorter (1.75 Å) and four longer (1.99 Å) Ti–O bond length. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.85 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms.},
doi = {10.17188/1195590},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}