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Title: Materials Data on As2Pb14Cl4O17 by Materials Project

Abstract

Pb14As2O17Cl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.87 Å. There are a spread of Pb–Cl bond distances ranging from 3.09–3.40 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are two shorter (2.30 Å) and one longer (2.52 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.37–3.69 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.91 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.41 Å. There are a spread of Pb–Cl bond distances ranging from 3.17–3.63 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There aremore » a spread of Pb–O bond distances ranging from 2.40–2.49 Å. There are a spread of Pb–Cl bond distances ranging from 3.36–3.48 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.90 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–3.03 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the sixth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the tenth O2- site, O2- is bonded in a single-bond geometry to four Pb2+ and one As5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to seven Pb2+ atoms.« less

Publication Date:
Other Number(s):
mp-680722
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; As2Pb14Cl4O17; As-Cl-O-Pb
OSTI Identifier:
1283721
DOI:
10.17188/1283721

Citation Formats

The Materials Project. Materials Data on As2Pb14Cl4O17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283721.
The Materials Project. Materials Data on As2Pb14Cl4O17 by Materials Project. United States. doi:10.17188/1283721.
The Materials Project. 2020. "Materials Data on As2Pb14Cl4O17 by Materials Project". United States. doi:10.17188/1283721. https://www.osti.gov/servlets/purl/1283721. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1283721,
title = {Materials Data on As2Pb14Cl4O17 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb14As2O17Cl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.87 Å. There are a spread of Pb–Cl bond distances ranging from 3.09–3.40 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are two shorter (2.30 Å) and one longer (2.52 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.37–3.69 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.91 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.41 Å. There are a spread of Pb–Cl bond distances ranging from 3.17–3.63 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.49 Å. There are a spread of Pb–Cl bond distances ranging from 3.36–3.48 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.90 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–3.03 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the sixth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the tenth O2- site, O2- is bonded in a single-bond geometry to four Pb2+ and one As5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to seven Pb2+ atoms.},
doi = {10.17188/1283721},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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