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Title: Materials Data on Zr2Ti(PbO3)3 by Materials Project

Abstract

Zr2Ti(PbO3)3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are three shorter (2.03 Å) and three longer (2.25 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are three shorter (2.05 Å) and three longer (2.20 Å) Zr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are three shorter (1.91 Å) and three longer (2.13 Å) Ti–O bond lengths. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.44 Å) and six longer (3.00 Å) Pb–O bond lengths. In the secondmore » Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.50 Å) and six longer (2.97 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.49 Å) and six longer (2.99 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1215873
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Zr2Ti(PbO3)3; O-Pb-Ti-Zr
OSTI Identifier:
1753527
DOI:
https://doi.org/10.17188/1753527

Citation Formats

The Materials Project. Materials Data on Zr2Ti(PbO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753527.
The Materials Project. Materials Data on Zr2Ti(PbO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1753527
The Materials Project. 2020. "Materials Data on Zr2Ti(PbO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1753527. https://www.osti.gov/servlets/purl/1753527. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1753527,
title = {Materials Data on Zr2Ti(PbO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2Ti(PbO3)3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are three shorter (2.03 Å) and three longer (2.25 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are three shorter (2.05 Å) and three longer (2.20 Å) Zr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are three shorter (1.91 Å) and three longer (2.13 Å) Ti–O bond lengths. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.44 Å) and six longer (3.00 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.50 Å) and six longer (2.97 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.49 Å) and six longer (2.99 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms.},
doi = {10.17188/1753527},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}