DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Zr3Ti2(PbO3)5 by Materials Project

Abstract

Zr3Ti2(PbO3)5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three 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 14°. There are three shorter (2.02 Å) and three longer (2.26 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three shorter (2.04 Å) and three longer (2.20 Å) Zr–O bond lengths. In the third 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 octahedra tilt angles range from 13–14°. There are three shorter (2.05 Å) and three longer (2.20 Å) Zr–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharingmore » octahedra tilt angles range from 13–14°. There are three shorter (1.91 Å) and three longer (2.13 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three shorter (1.88 Å) and three longer (2.21 Å) Ti–O bond lengths. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.43 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 (2.45 Å) and six longer (2.97 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–3.25 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.50 Å) and six longer (2.98 Å) Pb–O bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.46 Å) and six longer (2.99 Å) Pb–O bond lengths. There are five 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 two Zr4+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and three Pb2+ atoms.« less

Publication Date:
Other Number(s):
mp-1215813
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; Zr3Ti2(PbO3)5; O-Pb-Ti-Zr
OSTI Identifier:
1759328
DOI:
https://doi.org/10.17188/1759328

Citation Formats

The Materials Project. Materials Data on Zr3Ti2(PbO3)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759328.
The Materials Project. Materials Data on Zr3Ti2(PbO3)5 by Materials Project. United States. doi:https://doi.org/10.17188/1759328
The Materials Project. 2020. "Materials Data on Zr3Ti2(PbO3)5 by Materials Project". United States. doi:https://doi.org/10.17188/1759328. https://www.osti.gov/servlets/purl/1759328. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759328,
title = {Materials Data on Zr3Ti2(PbO3)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr3Ti2(PbO3)5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three 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 14°. There are three shorter (2.02 Å) and three longer (2.26 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three shorter (2.04 Å) and three longer (2.20 Å) Zr–O bond lengths. In the third 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 octahedra tilt angles range from 13–14°. There are three shorter (2.05 Å) and three longer (2.20 Å) Zr–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are three shorter (1.91 Å) and three longer (2.13 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three shorter (1.88 Å) and three longer (2.21 Å) Ti–O bond lengths. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.43 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 (2.45 Å) and six longer (2.97 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–3.25 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.50 Å) and six longer (2.98 Å) Pb–O bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.46 Å) and six longer (2.99 Å) Pb–O bond lengths. There are five 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 two Zr4+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and three Pb2+ atoms.},
doi = {10.17188/1759328},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}