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Title: Materials Data on Ti3Pb5F19 by Materials Project

Abstract

Pb5Ti3F19 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.91–2.03 Å. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.96 Å) and five longer (1.97 Å) Ti–F bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.39–2.92 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.47–2.98 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Ti3+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ti3+ and two Pb2+ atoms. In the third F1- site, F1- is bonded inmore » a distorted single-bond geometry to one Ti3+ and two equivalent Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Pb2+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Ti3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ti3+ and two equivalent Pb2+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Ti3+ and two equivalent Pb2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1208830
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; Ti3Pb5F19; F-Pb-Ti
OSTI Identifier:
1689659
DOI:
https://doi.org/10.17188/1689659

Citation Formats

The Materials Project. Materials Data on Ti3Pb5F19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689659.
The Materials Project. Materials Data on Ti3Pb5F19 by Materials Project. United States. doi:https://doi.org/10.17188/1689659
The Materials Project. 2020. "Materials Data on Ti3Pb5F19 by Materials Project". United States. doi:https://doi.org/10.17188/1689659. https://www.osti.gov/servlets/purl/1689659. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1689659,
title = {Materials Data on Ti3Pb5F19 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb5Ti3F19 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.91–2.03 Å. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.96 Å) and five longer (1.97 Å) Ti–F bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.39–2.92 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.47–2.98 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Ti3+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ti3+ and two Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ti3+ and two equivalent Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Pb2+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Ti3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ti3+ and two equivalent Pb2+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Ti3+ and two equivalent Pb2+ atoms.},
doi = {10.17188/1689659},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}