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Title: Materials Data on Al2PbC2O11 by Materials Project

Abstract

(Al2Pb(CO5)2)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one Al2Pb(CO5)2 framework. In the Al2Pb(CO5)2 framework, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent PbO5 square pyramids and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.94 Å. Pb is bonded to five O atoms to form distorted PbO5 square pyramids that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Pb–O bond distances ranging from 2.44–2.62 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.31 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.30 Å) C–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Al and onemore » C atom. In the second O site, O is bonded in a single-bond geometry to one Pb and one C atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al and one Pb atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.54 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Al, one Pb, and one C atom. In the sixth O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Pb and one C atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1198485
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; Al2PbC2O11; Al-C-O-Pb
OSTI Identifier:
1751896
DOI:
https://doi.org/10.17188/1751896

Citation Formats

The Materials Project. Materials Data on Al2PbC2O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751896.
The Materials Project. Materials Data on Al2PbC2O11 by Materials Project. United States. doi:https://doi.org/10.17188/1751896
The Materials Project. 2020. "Materials Data on Al2PbC2O11 by Materials Project". United States. doi:https://doi.org/10.17188/1751896. https://www.osti.gov/servlets/purl/1751896. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1751896,
title = {Materials Data on Al2PbC2O11 by Materials Project},
author = {The Materials Project},
abstractNote = {(Al2Pb(CO5)2)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one Al2Pb(CO5)2 framework. In the Al2Pb(CO5)2 framework, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent PbO5 square pyramids and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.94 Å. Pb is bonded to five O atoms to form distorted PbO5 square pyramids that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Pb–O bond distances ranging from 2.44–2.62 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.31 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.30 Å) C–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one C atom. In the second O site, O is bonded in a single-bond geometry to one Pb and one C atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al and one Pb atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.54 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Al, one Pb, and one C atom. In the sixth O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Pb and one C atom.},
doi = {10.17188/1751896},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}