skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on H6PbC2S2O7 by Materials Project

Abstract

(CH3)2PbS2O7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of eight methane molecules and one PbS2O7 ribbon oriented in the (0, 1, 0) direction. In the PbS2O7 ribbon, there are two inequivalent Pb4+ sites. In the first 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 2.53–2.80 Å. In the second Pb4+ site, Pb4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.70 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.48 Å. In the fourth S2- site, S2- is bonded in a distortedmore » trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb4+ and one S2- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Pb4+ and one S2- atom.« less

Publication Date:
Other Number(s):
mp-1195902
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; H6PbC2S2O7; C-H-O-Pb-S
OSTI Identifier:
1679758
DOI:
https://doi.org/10.17188/1679758

Citation Formats

The Materials Project. Materials Data on H6PbC2S2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679758.
The Materials Project. Materials Data on H6PbC2S2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1679758
The Materials Project. 2020. "Materials Data on H6PbC2S2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1679758. https://www.osti.gov/servlets/purl/1679758. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1679758,
title = {Materials Data on H6PbC2S2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {(CH3)2PbS2O7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of eight methane molecules and one PbS2O7 ribbon oriented in the (0, 1, 0) direction. In the PbS2O7 ribbon, there are two inequivalent Pb4+ sites. In the first 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 2.53–2.80 Å. In the second Pb4+ site, Pb4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.70 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.48 Å. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb4+ and one S2- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Pb4+ and one S2- atom.},
doi = {10.17188/1679758},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}