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Title: Materials Data on TiPb15O17 by Materials Project

Abstract

TiPb15O17 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one TiPb15O17 sheet oriented in the (0, 1, 0) direction. 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 1.71–2.13 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.34 Å) and two longer (2.36 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.34 Å) and two longer (2.35 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.34 Å) and two longer (2.36 Å) Pb–O bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.41 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances rangingmore » from 2.34–2.36 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.39 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form OPb4 tetrahedra that share corners with four OPb4 tetrahedra and edges with four OTiPb3 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Pb2+ atoms to form distorted OTi2Pb2 tetrahedra that share corners with four OPb4 tetrahedra and edges with four equivalent OTiPb3 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form OPb4 tetrahedra that share corners with four OTiPb3 tetrahedra and edges with four OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. The O–Pb bond length is 2.34 Å. In the seventh O2- site, O2- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to one Ti4+ and three Pb2+ atoms to form distorted OTiPb3 tetrahedra that share corners with four OTiPb3 tetrahedra and edges with four OPb4 tetrahedra. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the tenth O2- site, O2- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1101033
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; TiPb15O17; O-Pb-Ti
OSTI Identifier:
1677808
DOI:
https://doi.org/10.17188/1677808

Citation Formats

The Materials Project. Materials Data on TiPb15O17 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1677808.
The Materials Project. Materials Data on TiPb15O17 by Materials Project. United States. doi:https://doi.org/10.17188/1677808
The Materials Project. 2018. "Materials Data on TiPb15O17 by Materials Project". United States. doi:https://doi.org/10.17188/1677808. https://www.osti.gov/servlets/purl/1677808. Pub date:Mon Jul 16 00:00:00 EDT 2018
@article{osti_1677808,
title = {Materials Data on TiPb15O17 by Materials Project},
author = {The Materials Project},
abstractNote = {TiPb15O17 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one TiPb15O17 sheet oriented in the (0, 1, 0) direction. 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 1.71–2.13 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.34 Å) and two longer (2.36 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.34 Å) and two longer (2.35 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.34 Å) and two longer (2.36 Å) Pb–O bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.41 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.36 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.39 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form OPb4 tetrahedra that share corners with four OPb4 tetrahedra and edges with four OTiPb3 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Pb2+ atoms to form distorted OTi2Pb2 tetrahedra that share corners with four OPb4 tetrahedra and edges with four equivalent OTiPb3 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form OPb4 tetrahedra that share corners with four OTiPb3 tetrahedra and edges with four OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. The O–Pb bond length is 2.34 Å. In the seventh O2- site, O2- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to one Ti4+ and three Pb2+ atoms to form distorted OTiPb3 tetrahedra that share corners with four OTiPb3 tetrahedra and edges with four OPb4 tetrahedra. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the tenth O2- site, O2- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra.},
doi = {10.17188/1677808},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}