Materials Data on C2S7Cl6 by Materials Project

doi:10.17188/1203957

Title: Materials Data on C2S7Cl6 by Materials Project

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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

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-29477

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

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

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