Materials Data on H12PbC2(I3N)2 by Materials Project

doi:10.17188/1722300

Title: Materials Data on H12PbC2(I3N)2 by Materials Project

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Abstract

(CH3NH3)2PbI6 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four methylammonium molecules and two PbI6 clusters. In each PbI6 cluster, Pb2+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Pb–I bond distances ranging from 2.97–3.10 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to one Pb2+ atom.

Publication Date:: 2020-04-30

Other Number(s):: mp-1120805

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-H-I-N-Pb; H12PbC2(I3N)2; crystal structure

OSTI Identifier:: 1722300

DOI:: https://doi.org/10.17188/1722300

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                    Materials Data on H12PbC2(I3N)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1722300.

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                    Materials Data on H12PbC2(I3N)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1722300

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                    2020.  
"Materials Data on H12PbC2(I3N)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1722300.  https://www.osti.gov/servlets/purl/1722300. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1722300,

  title        = {Materials Data on H12PbC2(I3N)2 by Materials Project},

  
  abstractNote = {(CH3NH3)2PbI6 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four methylammonium molecules and two PbI6 clusters. In each PbI6 cluster, Pb2+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Pb–I bond distances ranging from 2.97–3.10 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to one Pb2+ atom.},

  doi          = {10.17188/1722300},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1722300

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