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Title: Materials Data on ZrTi4(PbO3)5 by Materials Project

Abstract

ZrTi4(PbO3)5 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Zr4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.95 Å) and four longer (2.11 Å) Zr–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.74–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There is one shorter (1.74 Å) and four longer (2.00 Å) Ti–O bond length. There are three inequivalent Pb2+ sites. In the first 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 2.49–2.91 Å. In the second 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 2.51–2.95 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 2.49–2.91 Å. There are sixmore » inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Zr4+ and four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+, one Ti4+, and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Pb2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1215414
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; ZrTi4(PbO3)5; O-Pb-Ti-Zr
OSTI Identifier:
1676547
DOI:
https://doi.org/10.17188/1676547

Citation Formats

The Materials Project. Materials Data on ZrTi4(PbO3)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676547.
The Materials Project. Materials Data on ZrTi4(PbO3)5 by Materials Project. United States. doi:https://doi.org/10.17188/1676547
The Materials Project. 2020. "Materials Data on ZrTi4(PbO3)5 by Materials Project". United States. doi:https://doi.org/10.17188/1676547. https://www.osti.gov/servlets/purl/1676547. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1676547,
title = {Materials Data on ZrTi4(PbO3)5 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrTi4(PbO3)5 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Zr4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.95 Å) and four longer (2.11 Å) Zr–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.74–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There is one shorter (1.74 Å) and four longer (2.00 Å) Ti–O bond length. There are three inequivalent Pb2+ sites. In the first 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 2.49–2.91 Å. In the second 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 2.51–2.95 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 2.49–2.91 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Zr4+ and four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+, one Ti4+, and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Pb2+ atoms.},
doi = {10.17188/1676547},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}