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Title: Materials Data on TePbO3 by Materials Project

Abstract

PbTeO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.02 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.22 Å. In the third 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 2.34–3.26 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.92 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. There are nine inequivalent O2- sites.more » In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Pb2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Te4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-543039
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; TePbO3; O-Pb-Te
OSTI Identifier:
1266882
DOI:
10.17188/1266882

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TePbO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266882.
Persson, Kristin, & Project, Materials. Materials Data on TePbO3 by Materials Project. United States. doi:10.17188/1266882.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TePbO3 by Materials Project". United States. doi:10.17188/1266882. https://www.osti.gov/servlets/purl/1266882. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1266882,
title = {Materials Data on TePbO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {PbTeO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.02 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.22 Å. In the third 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 2.34–3.26 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.92 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Pb2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Te4+ atom.},
doi = {10.17188/1266882},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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