DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on AlPb3OF9 by Materials Project

Abstract

AlPb3OF9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.77–1.91 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.87 Å) and one longer (2.95 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.35–2.89 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.49–2.87 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.50–2.68 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Pb+2.67+ and one O2- atom. The O–O bond length is 1.24 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one Pb+2.67+ atom. In the second F1- site, F1- is bondedmore » in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Al3+ and two Pb+2.67+ atoms. In the fourth F1- site, F1- is bonded to four Pb+2.67+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded to four Pb+2.67+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the seventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Pb+2.67+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Al3+ and one Pb+2.67+ atom.« less

Publication Date:
Other Number(s):
mp-1182997
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; AlPb3OF9; Al-F-O-Pb
OSTI Identifier:
1653095
DOI:
https://doi.org/10.17188/1653095

Citation Formats

The Materials Project. Materials Data on AlPb3OF9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1653095.
The Materials Project. Materials Data on AlPb3OF9 by Materials Project. United States. doi:https://doi.org/10.17188/1653095
The Materials Project. 2020. "Materials Data on AlPb3OF9 by Materials Project". United States. doi:https://doi.org/10.17188/1653095. https://www.osti.gov/servlets/purl/1653095. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1653095,
title = {Materials Data on AlPb3OF9 by Materials Project},
author = {The Materials Project},
abstractNote = {AlPb3OF9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.77–1.91 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.87 Å) and one longer (2.95 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.35–2.89 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.49–2.87 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.50–2.68 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Pb+2.67+ and one O2- atom. The O–O bond length is 1.24 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one Pb+2.67+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Al3+ and two Pb+2.67+ atoms. In the fourth F1- site, F1- is bonded to four Pb+2.67+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded to four Pb+2.67+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the seventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Pb+2.67+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Al3+ and one Pb+2.67+ atom.},
doi = {10.17188/1653095},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}