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Title: Materials Data on Tl2(PbO3)3 by Materials Project

Abstract

Tl2(PbO3)3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Tl3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.16–2.50 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.57 Å. In the second Pb4+ site, Pb4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.21 Å) and four longer (2.55 Å) Pb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tl3+ atoms to form OTl4 tetrahedra that share corners with eight OTl4 tetrahedra and edges with two equivalent OTl2Pb2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Tl3+ and two equivalent Pb4+ atoms to form a mixture of edge and corner-sharing OTl2Pb2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl3+ and two equivalent Pb4+ atoms. In the fourth O2- site, O2- is bonded to four Pb4+ atomsmore » to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb4+ atoms to form distorted OPb4 tetrahedra that share corners with fourteen OTl2Pb2 tetrahedra and edges with five equivalent OPb4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-760447
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; Tl2(PbO3)3; O-Pb-Tl
OSTI Identifier:
1272762
DOI:
10.17188/1272762

Citation Formats

The Materials Project. Materials Data on Tl2(PbO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272762.
The Materials Project. Materials Data on Tl2(PbO3)3 by Materials Project. United States. doi:10.17188/1272762.
The Materials Project. 2020. "Materials Data on Tl2(PbO3)3 by Materials Project". United States. doi:10.17188/1272762. https://www.osti.gov/servlets/purl/1272762. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1272762,
title = {Materials Data on Tl2(PbO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl2(PbO3)3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Tl3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.16–2.50 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.57 Å. In the second Pb4+ site, Pb4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.21 Å) and four longer (2.55 Å) Pb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tl3+ atoms to form OTl4 tetrahedra that share corners with eight OTl4 tetrahedra and edges with two equivalent OTl2Pb2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Tl3+ and two equivalent Pb4+ atoms to form a mixture of edge and corner-sharing OTl2Pb2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl3+ and two equivalent Pb4+ atoms. In the fourth O2- site, O2- is bonded to four Pb4+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb4+ atoms to form distorted OPb4 tetrahedra that share corners with fourteen OTl2Pb2 tetrahedra and edges with five equivalent OPb4 tetrahedra.},
doi = {10.17188/1272762},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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