Materials Data on H5PbC2SN6Cl by Materials Project

doi:10.17188/1690742

Title: Materials Data on H5PbC2SN6Cl by Materials Project

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Abstract

PbC2N6H5SCl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PbC2N6H5SCl sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded in a 6-coordinate geometry to three N2-, one S2-, and two equivalent Cl1- atoms. There are a spread of Pb–N bond distances ranging from 2.48–2.80 Å. The Pb–S bond length is 2.85 Å. There are one shorter (3.19 Å) and one longer (3.26 Å) Pb–Cl bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N2- atoms. There is one shorter (1.33 Å) and two longer (1.36 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N2- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. The C–S bond length is 1.71 Å. There are six inequivalent N2- sites. In the first N2- site, N2- is bonded in a water-like geometry to one N2- and two H1+ atoms. The N–N bond length is 1.40 Å. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length.more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1213279

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; H5PbC2SN6Cl; C-Cl-H-N-Pb-S

OSTI Identifier:: 1690742

DOI:: https://doi.org/10.17188/1690742

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                    The Materials Project. Materials Data on H5PbC2SN6Cl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1690742.

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                    The Materials Project. Materials Data on H5PbC2SN6Cl by Materials Project.  United States.  doi:https://doi.org/10.17188/1690742

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                    The Materials Project. 2020.  
"Materials Data on H5PbC2SN6Cl by Materials Project".  United States.  doi:https://doi.org/10.17188/1690742.  https://www.osti.gov/servlets/purl/1690742. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1690742,

  title        = {Materials Data on H5PbC2SN6Cl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PbC2N6H5SCl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PbC2N6H5SCl sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded in a 6-coordinate geometry to three N2-, one S2-, and two equivalent Cl1- atoms. There are a spread of Pb–N bond distances ranging from 2.48–2.80 Å. The Pb–S bond length is 2.85 Å. There are one shorter (3.19 Å) and one longer (3.26 Å) Pb–Cl bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N2- atoms. There is one shorter (1.33 Å) and two longer (1.36 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N2- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. The C–S bond length is 1.71 Å. There are six inequivalent N2- sites. In the first N2- site, N2- is bonded in a water-like geometry to one N2- and two H1+ atoms. The N–N bond length is 1.40 Å. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N2- site, N2- is bonded in a distorted single-bond geometry to one Pb2+, one C4+, and one N2- atom. The N–N bond length is 1.39 Å. In the third N2- site, N2- is bonded in a distorted trigonal planar geometry to two C4+ and one N2- atom. In the fourth N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fifth N2- site, N2- is bonded in a distorted water-like geometry to one Pb2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the sixth N2- site, N2- is bonded in a distorted single-bond geometry to one Pb2+, one C4+, and one N2- atom. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. S2- is bonded in a 1-coordinate geometry to one Pb2+ and one C4+ atom. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Pb2+ atoms.},

  doi          = {10.17188/1690742},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1690742

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