Materials Data on CuPb2I3O2 by Materials Project

doi:10.17188/1672329

Title: Materials Data on CuPb2I3O2 by Materials Project

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Abstract

CuI3(PbO)2 crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of sixteen CuI3 clusters and sixteen PbO clusters. In each CuI3 cluster, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.58 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.62 Å) Cu–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Cu1+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Cu1+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two Cu1+ atoms. In each PbO cluster, there are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.29 Å) and one longer (2.30 Å) Pb–O bond lengths. In the second Pb3+ site, Pb3+ is bonded in a 3-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1195238

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; CuPb2I3O2; Cu-I-O-Pb

OSTI Identifier:: 1672329

DOI:: https://doi.org/10.17188/1672329

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                    The Materials Project. Materials Data on CuPb2I3O2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672329.

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                    The Materials Project. Materials Data on CuPb2I3O2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672329

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                    The Materials Project. 2020.  
"Materials Data on CuPb2I3O2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672329.  https://www.osti.gov/servlets/purl/1672329. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1672329,

  title        = {Materials Data on CuPb2I3O2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuI3(PbO)2 crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of sixteen CuI3 clusters and sixteen PbO clusters. In each CuI3 cluster, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.58 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.62 Å) Cu–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Cu1+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Cu1+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two Cu1+ atoms. In each PbO cluster, there are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.29 Å) and one longer (2.30 Å) Pb–O bond lengths. In the second Pb3+ site, Pb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Pb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Pb3+ atoms.},

  doi          = {10.17188/1672329},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1672329

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