Materials Data on PbC6S6N12(ClO4)2 by Materials Project

doi:10.17188/1700726

Title: Materials Data on PbC6S6N12(ClO4)2 by Materials Project

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Abstract

PbC6(N2S)6(ClO4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ClO4 clusters and one PbC6(N2S)6 cluster. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the PbC6(N2S)6 cluster, Pb2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.96–3.08 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to two N+0.33+ atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. Inmore »« less

Publication Date:: 2019-01-11

Other Number(s):: mp-1180029

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Cl-N-O-Pb-S; PbC6S6N12(ClO4)2; crystal structure

OSTI Identifier:: 1700726

DOI:: https://doi.org/10.17188/1700726

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                    Materials Data on PbC6S6N12(ClO4)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1700726.

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                    Materials Data on PbC6S6N12(ClO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1700726

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                    2019.  
"Materials Data on PbC6S6N12(ClO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1700726.  https://www.osti.gov/servlets/purl/1700726. Pub date:Fri Jan 11 04:00:00 UTC 2019

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@article{osti_1700726,

  title        = {Materials Data on PbC6S6N12(ClO4)2 by Materials Project},

  
  abstractNote = {PbC6(N2S)6(ClO4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ClO4 clusters and one PbC6(N2S)6 cluster. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the PbC6(N2S)6 cluster, Pb2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.96–3.08 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to two N+0.33+ atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a distorted linear geometry to two N+0.33+ atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.33+ and one S2- atom. Both C–N bond lengths are 1.39 Å. The C–S bond length is 1.60 Å. There are six inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one C4+ atom. In the second N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.57 Å. In the third N+0.33+ site, N+0.33+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.64 Å. In the fourth N+0.33+ site, N+0.33+ is bonded in a distorted water-like geometry to one C4+ and one S2- atom. The N–S bond length is 2.35 Å. In the fifth N+0.33+ site, N+0.33+ is bonded in a 2-coordinate geometry to one C4+ atom. In the sixth N+0.33+ site, N+0.33+ is bonded in a 2-coordinate geometry to one C4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and two N+0.33+ atoms. In the second S2- site, S2- is bonded in a single-bond geometry to one Pb2+ and one N+0.33+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Pb2+ and one C4+ atom.},

  doi          = {10.17188/1700726},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1700726

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