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Title: Materials Data on H12PbC4S4(NO4)2 by Materials Project

Abstract

PbC4H12S4(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two PbC4H12S4(NO4)2 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded in a body-centered cubic geometry to two N3- and six O2- atoms. There are one shorter (2.66 Å) and one longer (2.68 Å) Pb–N bond lengths. There are a spread of Pb–O bond distances ranging from 2.66–2.80 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.78 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. In the third C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the fourth C4+ site, C4+ is bonded in a trigonal non-coplanarmore » geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.77 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and two S2- atoms. Both N–S bond lengths are 1.62 Å. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and two S2- atoms. Both N–S bond lengths are 1.62 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the third S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.46 Å. In the fourth S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557822
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; H12PbC4S4(NO4)2; C-H-N-O-Pb-S
OSTI Identifier:
1270028
DOI:
10.17188/1270028

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H12PbC4S4(NO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270028.
Persson, Kristin, & Project, Materials. Materials Data on H12PbC4S4(NO4)2 by Materials Project. United States. doi:10.17188/1270028.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H12PbC4S4(NO4)2 by Materials Project". United States. doi:10.17188/1270028. https://www.osti.gov/servlets/purl/1270028. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1270028,
title = {Materials Data on H12PbC4S4(NO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {PbC4H12S4(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two PbC4H12S4(NO4)2 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded in a body-centered cubic geometry to two N3- and six O2- atoms. There are one shorter (2.66 Å) and one longer (2.68 Å) Pb–N bond lengths. There are a spread of Pb–O bond distances ranging from 2.66–2.80 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.78 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. In the third C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the fourth C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.77 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and two S2- atoms. Both N–S bond lengths are 1.62 Å. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and two S2- atoms. Both N–S bond lengths are 1.62 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the third S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.46 Å. In the fourth S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S2- atom.},
doi = {10.17188/1270028},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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