Materials Data on SnS16(Cl2O)2 by Materials Project

doi:10.17188/1277799

Title: Materials Data on SnS16(Cl2O)2 by Materials Project

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Abstract

SnS2(OCl2)2(S)14 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of fifty-six hydrogen sulfide molecules and four SnS2(OCl2)2 clusters. In each SnS2(OCl2)2 cluster, Sn4+ is bonded in an octahedral geometry to two O2- and four Cl1- atoms. There are one shorter (2.39 Å) and one longer (2.44 Å) Sn–O bond lengths. There are a spread of Sn–Cl bond distances ranging from 2.36–2.42 Å. There are two inequivalent S+0.25+ sites. In the first S+0.25+ site, S+0.25+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.51 Å. In the second S+0.25+ site, S+0.25+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sn4+ and one S+0.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sn4+ and one S+0.25+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-614997

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; SnS16(Cl2O)2; Cl-O-S-Sn

OSTI Identifier:: 1277799

DOI:: https://doi.org/10.17188/1277799

Citation Formats


                    The Materials Project. Materials Data on SnS16(Cl2O)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277799.

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                    The Materials Project. Materials Data on SnS16(Cl2O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277799

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                    The Materials Project. 2020.  
"Materials Data on SnS16(Cl2O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277799.  https://www.osti.gov/servlets/purl/1277799. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1277799,

  title        = {Materials Data on SnS16(Cl2O)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SnS2(OCl2)2(S)14 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of fifty-six hydrogen sulfide molecules and four SnS2(OCl2)2 clusters. In each SnS2(OCl2)2 cluster, Sn4+ is bonded in an octahedral geometry to two O2- and four Cl1- atoms. There are one shorter (2.39 Å) and one longer (2.44 Å) Sn–O bond lengths. There are a spread of Sn–Cl bond distances ranging from 2.36–2.42 Å. There are two inequivalent S+0.25+ sites. In the first S+0.25+ site, S+0.25+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.51 Å. In the second S+0.25+ site, S+0.25+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sn4+ and one S+0.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sn4+ and one S+0.25+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.},

  doi          = {10.17188/1277799},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1277799

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