Materials Data on H9PbC3I by Materials Project

doi:10.17188/1291592

Title: Materials Data on H9PbC3I by Materials Project

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Abstract

PbC3H9I crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two PbC3H9I ribbons oriented in the (0, 1, 0) direction. Pb2+ is bonded in a 5-coordinate geometry to three C+3.33- and two equivalent I1- atoms. There are two shorter (2.26 Å) and one longer (2.27 Å) Pb–C bond lengths. There are one shorter (3.10 Å) and one longer (3.44 Å) Pb–I bond lengths. There are three inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded in a trigonal non-coplanar geometry to one Pb2+ and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+3.33- site, C+3.33- is bonded in a trigonal non-coplanar geometry to one Pb2+ and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+3.33- site, C+3.33- is bonded in a trigonal non-coplanar geometry to one Pb2+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In themore »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 17 00:00:00 EDT 2017

Other Number(s):: mp-760193

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; H9PbC3I; C-H-I-Pb

OSTI Identifier:: 1291592

DOI:: https://doi.org/10.17188/1291592

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                    The Materials Project. Materials Data on H9PbC3I by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1291592.

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                    The Materials Project. Materials Data on H9PbC3I by Materials Project.  United States.  doi:https://doi.org/10.17188/1291592

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                    The Materials Project. 2017.  
"Materials Data on H9PbC3I by Materials Project".  United States.  doi:https://doi.org/10.17188/1291592.  https://www.osti.gov/servlets/purl/1291592. Pub date:Mon Jul 17 00:00:00 EDT 2017

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@article{osti_1291592,

  title        = {Materials Data on H9PbC3I by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PbC3H9I crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two PbC3H9I ribbons oriented in the (0, 1, 0) direction. Pb2+ is bonded in a 5-coordinate geometry to three C+3.33- and two equivalent I1- atoms. There are two shorter (2.26 Å) and one longer (2.27 Å) Pb–C bond lengths. There are one shorter (3.10 Å) and one longer (3.44 Å) Pb–I bond lengths. There are three inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded in a trigonal non-coplanar geometry to one Pb2+ and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+3.33- site, C+3.33- is bonded in a trigonal non-coplanar geometry to one Pb2+ and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+3.33- site, C+3.33- is bonded in a trigonal non-coplanar geometry to one Pb2+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. I1- is bonded in a water-like geometry to two equivalent Pb2+ atoms.},

  doi          = {10.17188/1291592},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 17 00:00:00 EDT 2017},

  month        = {Mon Jul 17 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1291592

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