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Title: Materials Data on Al3Pb5F19 by Materials Project

Abstract

Pb5Al3F19 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.80–1.85 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Al–F bond distances ranging from 1.81–1.93 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.37–3.11 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 2.44–2.97 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bondmore » geometry to one Al3+ and three Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Al3+ and three equivalent Pb2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-541732
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; Al3Pb5F19; Al-F-Pb
OSTI Identifier:
1266043
DOI:
10.17188/1266043

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Al3Pb5F19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266043.
Persson, Kristin, & Project, Materials. Materials Data on Al3Pb5F19 by Materials Project. United States. doi:10.17188/1266043.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Al3Pb5F19 by Materials Project". United States. doi:10.17188/1266043. https://www.osti.gov/servlets/purl/1266043. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1266043,
title = {Materials Data on Al3Pb5F19 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Pb5Al3F19 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.80–1.85 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Al–F bond distances ranging from 1.81–1.93 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.37–3.11 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 2.44–2.97 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and three Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Al3+ and three equivalent Pb2+ atoms.},
doi = {10.17188/1266043},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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