Materials Data on C3S2ClO2F3 by Materials Project

doi:10.17188/1268840

Title: Materials Data on C3S2ClO2F3 by Materials Project

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Abstract

C3S2O2ClF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two C3S2O2ClF3 clusters. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The C–S bond length is 1.80 Å. The C–O bond length is 1.21 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to one Cl1- and two F1- atoms. The C–Cl bond length is 1.76 Å. There is one shorter (1.35 Å) and one longer (1.37 Å) C–F bond length. In the third C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to one S2-, one O2-, and one F1- atom. The C–S bond length is 1.77 Å. The C–O bond length is 1.20 Å. The C–F bond length is 1.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ and one S2- atom. The S–S bond length is 2.04 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one C4+, one S2-, one O2-, and two equivalent F1- atoms.more »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-555503

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; C3S2ClO2F3; C-Cl-F-O-S

OSTI Identifier:: 1268840

DOI:: https://doi.org/10.17188/1268840

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                    The Materials Project. Materials Data on C3S2ClO2F3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268840.

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                    The Materials Project. Materials Data on C3S2ClO2F3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268840

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                    The Materials Project. 2020.  
"Materials Data on C3S2ClO2F3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268840.  https://www.osti.gov/servlets/purl/1268840. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1268840,

  title        = {Materials Data on C3S2ClO2F3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C3S2O2ClF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two C3S2O2ClF3 clusters. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The C–S bond length is 1.80 Å. The C–O bond length is 1.21 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to one Cl1- and two F1- atoms. The C–Cl bond length is 1.76 Å. There is one shorter (1.35 Å) and one longer (1.37 Å) C–F bond length. In the third C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to one S2-, one O2-, and one F1- atom. The C–S bond length is 1.77 Å. The C–O bond length is 1.20 Å. The C–F bond length is 1.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ and one S2- atom. The S–S bond length is 2.04 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one C4+, one S2-, one O2-, and two equivalent F1- atoms. The S–O bond length is 3.15 Å. There are one shorter (2.92 Å) and one longer (3.55 Å) S–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in a single-bond geometry to one C4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ and two equivalent S2- atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.},

  doi          = {10.17188/1268840},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1268840

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