Materials Data on PbC4O5 by Materials Project

doi:10.17188/1677765

Title: Materials Data on PbC4O5 by Materials Project

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Abstract

(C)2PbC2O5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ethyne molecules and two PbC2O5 ribbons oriented in the (0, 1, 0) direction. In each PbC2O5 ribbon, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.15 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one C2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1201059

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; PbC4O5; C-O-Pb

OSTI Identifier:: 1677765

DOI:: https://doi.org/10.17188/1677765

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                    The Materials Project. Materials Data on PbC4O5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1677765.

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                    The Materials Project. Materials Data on PbC4O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677765

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                    The Materials Project. 2019.  
"Materials Data on PbC4O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677765.  https://www.osti.gov/servlets/purl/1677765. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1677765,

  title        = {Materials Data on PbC4O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(C)2PbC2O5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ethyne molecules and two PbC2O5 ribbons oriented in the (0, 1, 0) direction. In each PbC2O5 ribbon, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.15 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one C2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to three equivalent Pb2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one C2+ atom.},

  doi          = {10.17188/1677765},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1677765

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