Materials Data on PbC2S2(N2Cl)2 by Materials Project

doi:10.17188/1663409

Title: Materials Data on PbC2S2(N2Cl)2 by Materials Project

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Abstract

PbC2S2(N2Cl)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four PbC2S2(N2Cl)2 ribbons oriented in the (1, 0, 0) direction. Pb2+ is bonded in a 5-coordinate geometry to two equivalent S2- and three Cl1- atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Pb–S bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.49–2.85 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N1- and one S2- atom. Both C–N bond lengths are 1.41 Å. The C–S bond length is 1.58 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. The N–N bond length is 1.29 Å. In the third N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and onemore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1198665

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; PbC2S2(N2Cl)2; C-Cl-N-Pb-S

OSTI Identifier:: 1663409

DOI:: https://doi.org/10.17188/1663409

Citation Formats


                    The Materials Project. Materials Data on PbC2S2(N2Cl)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1663409.

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                    The Materials Project. Materials Data on PbC2S2(N2Cl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663409

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                    The Materials Project. 2020.  
"Materials Data on PbC2S2(N2Cl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1663409.  https://www.osti.gov/servlets/purl/1663409. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1663409,

  title        = {Materials Data on PbC2S2(N2Cl)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PbC2S2(N2Cl)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four PbC2S2(N2Cl)2 ribbons oriented in the (1, 0, 0) direction. Pb2+ is bonded in a 5-coordinate geometry to two equivalent S2- and three Cl1- atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Pb–S bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.49–2.85 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N1- and one S2- atom. Both C–N bond lengths are 1.41 Å. The C–S bond length is 1.58 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. The N–N bond length is 1.29 Å. In the third N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. In the fourth N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ and one Cl1- atom. The S–Cl bond length is 3.87 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Pb2+, one N1-, and one Cl1- atom. The S–Cl bond length is 3.22 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pb2+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two S2- atoms.},

  doi          = {10.17188/1663409},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1663409

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