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Title: Materials Data on Ti5Pb5O14 by Materials Project

Abstract

Ti5Pb5O14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ti+3.60+ sites. In the first Ti+3.60+ site, Ti+3.60+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two TiO4 tetrahedra and corners with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.77–2.03 Å. In the second Ti+3.60+ site, Ti+3.60+ is bonded to four O2- atoms to form distorted corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.78–1.97 Å. In the third Ti+3.60+ site, Ti+3.60+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two TiO4 tetrahedra and corners with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.76–2.02 Å. In the fourth Ti+3.60+ site, Ti+3.60+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two TiO4 tetrahedra and corners with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.75–2.04 Å. In the fifth Ti+3.60+ site, Ti+3.60+ is bonded to four O2- atoms to form distorted corner-sharing TiO4 tetrahedra. There aremore » a spread of Ti–O bond distances ranging from 1.77–1.96 Å. There are five 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 2.51–2.86 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 2.54–2.88 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.09 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.04 Å. In the fifth 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 2.54–2.84 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.60+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.60+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.60+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.60+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms.« less

Publication Date:
Other Number(s):
mp-757480
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; Ti5Pb5O14; O-Pb-Ti
OSTI Identifier:
1290818
DOI:
10.17188/1290818

Citation Formats

The Materials Project. Materials Data on Ti5Pb5O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290818.
The Materials Project. Materials Data on Ti5Pb5O14 by Materials Project. United States. doi:10.17188/1290818.
The Materials Project. 2020. "Materials Data on Ti5Pb5O14 by Materials Project". United States. doi:10.17188/1290818. https://www.osti.gov/servlets/purl/1290818. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290818,
title = {Materials Data on Ti5Pb5O14 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti5Pb5O14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ti+3.60+ sites. In the first Ti+3.60+ site, Ti+3.60+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two TiO4 tetrahedra and corners with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.77–2.03 Å. In the second Ti+3.60+ site, Ti+3.60+ is bonded to four O2- atoms to form distorted corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.78–1.97 Å. In the third Ti+3.60+ site, Ti+3.60+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two TiO4 tetrahedra and corners with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.76–2.02 Å. In the fourth Ti+3.60+ site, Ti+3.60+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two TiO4 tetrahedra and corners with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.75–2.04 Å. In the fifth Ti+3.60+ site, Ti+3.60+ is bonded to four O2- atoms to form distorted corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.77–1.96 Å. There are five 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 2.51–2.86 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 2.54–2.88 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.09 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.04 Å. In the fifth 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 2.54–2.84 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.60+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.60+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.60+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.60+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms.},
doi = {10.17188/1290818},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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