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Title: Materials Data on Ti3PbO7 by Materials Project

Abstract

PbTi3O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ti–O bond distances ranging from 1.86–2.08 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.33 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ti–O bond distances ranging from 1.83–2.12 Å. Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the third O2- site, O2- is bondedmore » to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two equivalent Pb2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-504427
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; Ti3PbO7; O-Pb-Ti
OSTI Identifier:
1261740
DOI:
https://doi.org/10.17188/1261740

Citation Formats

The Materials Project. Materials Data on Ti3PbO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1261740.
The Materials Project. Materials Data on Ti3PbO7 by Materials Project. United States. doi:https://doi.org/10.17188/1261740
The Materials Project. 2020. "Materials Data on Ti3PbO7 by Materials Project". United States. doi:https://doi.org/10.17188/1261740. https://www.osti.gov/servlets/purl/1261740. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1261740,
title = {Materials Data on Ti3PbO7 by Materials Project},
author = {The Materials Project},
abstractNote = {PbTi3O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ti–O bond distances ranging from 1.86–2.08 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.33 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ti–O bond distances ranging from 1.83–2.12 Å. Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two equivalent Pb2+ atoms.},
doi = {10.17188/1261740},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}