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Title: Materials Data on H2Pb4C(Cl3O2)2 by Materials Project

Abstract

Pb4CH2(O2Cl3)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. There are one shorter (2.74 Å) and one longer (2.77 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.99–3.42 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.88–3.24 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.64 Å. There are a spread of Pb–Cl bond distances ranging from 3.05–3.24 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to twomore » equivalent Pb2+ and one C4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Pb2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Pb2+ atoms. In the third Cl1- site, Cl1- is bonded to four Pb2+ atoms to form distorted corner-sharing ClPb4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.« less

Publication Date:
Other Number(s):
mp-734875
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; H2Pb4C(Cl3O2)2; C-Cl-H-O-Pb
OSTI Identifier:
1287778
DOI:
10.17188/1287778

Citation Formats

The Materials Project. Materials Data on H2Pb4C(Cl3O2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287778.
The Materials Project. Materials Data on H2Pb4C(Cl3O2)2 by Materials Project. United States. doi:10.17188/1287778.
The Materials Project. 2020. "Materials Data on H2Pb4C(Cl3O2)2 by Materials Project". United States. doi:10.17188/1287778. https://www.osti.gov/servlets/purl/1287778. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1287778,
title = {Materials Data on H2Pb4C(Cl3O2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb4CH2(O2Cl3)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. There are one shorter (2.74 Å) and one longer (2.77 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.99–3.42 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.88–3.24 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.64 Å. There are a spread of Pb–Cl bond distances ranging from 3.05–3.24 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Pb2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Pb2+ atoms. In the third Cl1- site, Cl1- is bonded to four Pb2+ atoms to form distorted corner-sharing ClPb4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.},
doi = {10.17188/1287778},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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