Materials Data on H6PbC3S2IN by Materials Project

doi:10.17188/1708396

Title: Materials Data on H6PbC3S2IN by Materials Project

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Abstract

PbC3NH6S2I crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PbC3NH6S2I sheet oriented in the (1, 0, 0) direction. Pb2+ is bonded in a 6-coordinate geometry to three S2- and three equivalent I1- atoms. There are a spread of Pb–S bond distances ranging from 2.76–3.38 Å. There are a spread of Pb–I bond distances ranging from 3.21–3.72 Å. There are two inequivalent C sites. In the first C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C site, C is bonded in a distorted single-bond geometry to one N3- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.72 Å) and one longer (1.74 Å) C–S bond length. N3- is bonded in a trigonal planar geometry to three C atoms. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1194606

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; H6PbC3S2IN; C-H-I-N-Pb-S

OSTI Identifier:: 1708396

DOI:: https://doi.org/10.17188/1708396

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                    The Materials Project. Materials Data on H6PbC3S2IN by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1708396.

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                    The Materials Project. Materials Data on H6PbC3S2IN by Materials Project.  United States.  doi:https://doi.org/10.17188/1708396

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                    The Materials Project. 2019.  
"Materials Data on H6PbC3S2IN by Materials Project".  United States.  doi:https://doi.org/10.17188/1708396.  https://www.osti.gov/servlets/purl/1708396. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1708396,

  title        = {Materials Data on H6PbC3S2IN by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PbC3NH6S2I crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PbC3NH6S2I sheet oriented in the (1, 0, 0) direction. Pb2+ is bonded in a 6-coordinate geometry to three S2- and three equivalent I1- atoms. There are a spread of Pb–S bond distances ranging from 2.76–3.38 Å. There are a spread of Pb–I bond distances ranging from 3.21–3.72 Å. There are two inequivalent C sites. In the first C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C site, C is bonded in a distorted single-bond geometry to one N3- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.72 Å) and one longer (1.74 Å) C–S bond length. N3- is bonded in a trigonal planar geometry to three C atoms. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. The H–C bond length is 1.09 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. The H–C bond length is 1.10 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. The H–C bond length is 1.10 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and one C atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Pb2+ and one C atom. I1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms.},

  doi          = {10.17188/1708396},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1708396

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