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

Title: Materials Data on AlH2PbO2F3 by Materials Project

Abstract

AlPbH2O2F3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Al3+ is bonded to three O2- and three F1- atoms to form edge-sharing AlO3F3 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.94 Å. There are a spread of Al–F bond distances ranging from 1.82–1.85 Å. Pb2+ is bonded in a 9-coordinate geometry to three O2- and five F1- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.62 Å. There are a spread of Pb–F bond distances ranging from 2.57–3.00 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Al3+, one Pb2+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, two equivalent Pb2+, and one H1+ atom. There are three inequivalent F1- sites. In the firstmore » F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one Pb2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-643387
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; AlH2PbO2F3; Al-F-H-O-Pb
OSTI Identifier:
1280304
DOI:
10.17188/1280304

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on AlH2PbO2F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280304.
Persson, Kristin, & Project, Materials. Materials Data on AlH2PbO2F3 by Materials Project. United States. doi:10.17188/1280304.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on AlH2PbO2F3 by Materials Project". United States. doi:10.17188/1280304. https://www.osti.gov/servlets/purl/1280304. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1280304,
title = {Materials Data on AlH2PbO2F3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {AlPbH2O2F3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Al3+ is bonded to three O2- and three F1- atoms to form edge-sharing AlO3F3 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.94 Å. There are a spread of Al–F bond distances ranging from 1.82–1.85 Å. Pb2+ is bonded in a 9-coordinate geometry to three O2- and five F1- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.62 Å. There are a spread of Pb–F bond distances ranging from 2.57–3.00 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Al3+, one Pb2+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, two equivalent Pb2+, and one H1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one Pb2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms.},
doi = {10.17188/1280304},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: