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Title: Materials Data on Ti4Pb2O9F2 by Materials Project

Abstract

Ti4Pb2O9F2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- and one F1- atom to form distorted TiO5F octahedra that share corners with four TiO5F octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of Ti–O bond distances ranging from 1.77–2.11 Å. The Ti–F bond length is 2.37 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. Pb2+ is bonded in a 5-coordinate geometry to two equivalent O2- and three equivalent F1- atoms. Both Pb–O bond lengths are 2.52 Å. There are one shorter (2.44 Å) and two longer (2.59 Å) Pb–F bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In themore » third O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ atoms. F1- is bonded in a 4-coordinate geometry to one Ti4+ and three equivalent Pb2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1105287
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; Ti4Pb2O9F2; F-O-Pb-Ti
OSTI Identifier:
1740605
DOI:
https://doi.org/10.17188/1740605

Citation Formats

The Materials Project. Materials Data on Ti4Pb2O9F2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740605.
The Materials Project. Materials Data on Ti4Pb2O9F2 by Materials Project. United States. doi:https://doi.org/10.17188/1740605
The Materials Project. 2020. "Materials Data on Ti4Pb2O9F2 by Materials Project". United States. doi:https://doi.org/10.17188/1740605. https://www.osti.gov/servlets/purl/1740605. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740605,
title = {Materials Data on Ti4Pb2O9F2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti4Pb2O9F2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- and one F1- atom to form distorted TiO5F octahedra that share corners with four TiO5F octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of Ti–O bond distances ranging from 1.77–2.11 Å. The Ti–F bond length is 2.37 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. Pb2+ is bonded in a 5-coordinate geometry to two equivalent O2- and three equivalent F1- atoms. Both Pb–O bond lengths are 2.52 Å. There are one shorter (2.44 Å) and two longer (2.59 Å) Pb–F bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three 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 in a linear geometry to two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ atoms. F1- is bonded in a 4-coordinate geometry to one Ti4+ and three equivalent Pb2+ atoms.},
doi = {10.17188/1740605},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}