Materials Data on C2S7Cl6 by Materials Project

doi:10.17188/1203957

Title: Materials Data on C2S7Cl6 by Materials Project

Abstract

C2S7Cl6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1,7-bis(trichloromethyl)heptasulfane molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a tetrahedral geometry to one S+0.29- and three Cl1- atoms. The C–S bond length is 1.85 Å. All C–Cl bond lengths are 1.78 Å. In the second C4+ site, C4+ is bonded in a tetrahedral geometry to one S+0.29- and three Cl1- atoms. The C–S bond length is 1.85 Å. All C–Cl bond lengths are 1.78 Å. There are seven inequivalent S+0.29- sites. In the first S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to two S+0.29- atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) S–S bond lengths. In the second S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to two S+0.29- atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) S–S bond lengths. In the third S+0.29- site, S+0.29- is bonded in a water-like geometry to two S+0.29- atoms. In the fourth S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to one C4+ and one S+0.29- atom. The S–S bond length is 2.03 Å. Inmore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-29477

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; C2S7Cl6; C-Cl-S

OSTI Identifier:: 1203957

DOI:: https://doi.org/10.17188/1203957

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                    The Materials Project. Materials Data on C2S7Cl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203957.

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                    The Materials Project. Materials Data on C2S7Cl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203957

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                    The Materials Project. 2020.  
"Materials Data on C2S7Cl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203957.  https://www.osti.gov/servlets/purl/1203957. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1203957,

  title        = {Materials Data on C2S7Cl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C2S7Cl6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1,7-bis(trichloromethyl)heptasulfane molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a tetrahedral geometry to one S+0.29- and three Cl1- atoms. The C–S bond length is 1.85 Å. All C–Cl bond lengths are 1.78 Å. In the second C4+ site, C4+ is bonded in a tetrahedral geometry to one S+0.29- and three Cl1- atoms. The C–S bond length is 1.85 Å. All C–Cl bond lengths are 1.78 Å. There are seven inequivalent S+0.29- sites. In the first S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to two S+0.29- atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) S–S bond lengths. In the second S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to two S+0.29- atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) S–S bond lengths. In the third S+0.29- site, S+0.29- is bonded in a water-like geometry to two S+0.29- atoms. In the fourth S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to one C4+ and one S+0.29- atom. The S–S bond length is 2.03 Å. In the fifth S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to two S+0.29- atoms. The S–S bond length is 2.03 Å. In the sixth S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to one C4+ and one S+0.29- atom. In the seventh S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to two S+0.29- atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.},

  doi          = {10.17188/1203957},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)