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Title: Materials Data on CuH5Pb4SO11 by Materials Project

Abstract

CuPb4H5SO11 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuPb4H5SO11 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.88 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.86 Å) and one longer (1.87 Å) Cu–O bond length. There are eight inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.86 Å. In the second Pb4+ site, Pb4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.44 Å. In the third Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.87 Å. In the fourth Pb4+ site, Pb4+ is bonded in a 3-coordinate geometry to three O2- atoms. There aremore » a spread of Pb–O bond distances ranging from 2.26–2.55 Å. In the fifth Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.84 Å. In the sixth Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.72 Å. In the seventh Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.81 Å. In the eighth Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.82 Å. There are ten 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh 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 eighth 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 ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb4+ atoms to form edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb4+ atoms to form edge-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu3+, one Pb4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu3+, two Pb4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+, two Pb4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu3+, one Pb4+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cu3+, two Pb4+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu3+, two Pb4+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu3+, two Pb4+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+, two Pb4+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two Pb4+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb4+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Pb4+ and one S2- atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Pb4+ and one S2- atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the twenty-first O2- site, O2- is bonded to four Pb4+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Pb4+ atoms to form distorted edge-sharing OPb4 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-709886
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; CuH5Pb4SO11; Cu-H-O-Pb-S
OSTI Identifier:
1286589
DOI:
10.17188/1286589

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuH5Pb4SO11 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1286589.
Persson, Kristin, & Project, Materials. Materials Data on CuH5Pb4SO11 by Materials Project. United States. doi:10.17188/1286589.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on CuH5Pb4SO11 by Materials Project". United States. doi:10.17188/1286589. https://www.osti.gov/servlets/purl/1286589. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1286589,
title = {Materials Data on CuH5Pb4SO11 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuPb4H5SO11 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuPb4H5SO11 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.88 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.86 Å) and one longer (1.87 Å) Cu–O bond length. There are eight inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.86 Å. In the second Pb4+ site, Pb4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.44 Å. In the third Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.87 Å. In the fourth Pb4+ site, Pb4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.55 Å. In the fifth Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.84 Å. In the sixth Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.72 Å. In the seventh Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.81 Å. In the eighth Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.82 Å. There are ten 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh 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 eighth 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 ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb4+ atoms to form edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb4+ atoms to form edge-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu3+, one Pb4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu3+, two Pb4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+, two Pb4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu3+, one Pb4+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cu3+, two Pb4+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu3+, two Pb4+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu3+, two Pb4+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+, two Pb4+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two Pb4+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb4+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Pb4+ and one S2- atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Pb4+ and one S2- atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the twenty-first O2- site, O2- is bonded to four Pb4+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Pb4+ atoms to form distorted edge-sharing OPb4 tetrahedra.},
doi = {10.17188/1286589},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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