Materials Data on Pb7(ClO4)2 by Materials Project

doi:10.17188/1722210

Title: Materials Data on Pb7(ClO4)2 by Materials Project

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Abstract

Pb7(O4Cl)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are seven inequivalent Pb+2.57+ sites. In the first Pb+2.57+ site, Pb+2.57+ is bonded in a distorted trigonal bipyramidal geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.13–2.22 Å. The Pb–Cl bond length is 2.53 Å. In the second Pb+2.57+ site, Pb+2.57+ is bonded in a 7-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.98 Å. There are one shorter (3.20 Å) and one longer (3.32 Å) Pb–Cl bond lengths. In the third Pb+2.57+ site, Pb+2.57+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.35 Å. In the fourth Pb+2.57+ site, Pb+2.57+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.47 Å. In the fifth Pb+2.57+ site, Pb+2.57+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.26–2.71 Å. The Pb–Cl bond length is 2.90 Å. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1179921

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; Pb7(ClO4)2; Cl-O-Pb

OSTI Identifier:: 1722210

DOI:: https://doi.org/10.17188/1722210

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                    The Materials Project. Materials Data on Pb7(ClO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1722210.

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                    The Materials Project. Materials Data on Pb7(ClO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1722210

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                    The Materials Project. 2020.  
"Materials Data on Pb7(ClO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1722210.  https://www.osti.gov/servlets/purl/1722210. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1722210,

  title        = {Materials Data on Pb7(ClO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pb7(O4Cl)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are seven inequivalent Pb+2.57+ sites. In the first Pb+2.57+ site, Pb+2.57+ is bonded in a distorted trigonal bipyramidal geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.13–2.22 Å. The Pb–Cl bond length is 2.53 Å. In the second Pb+2.57+ site, Pb+2.57+ is bonded in a 7-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.98 Å. There are one shorter (3.20 Å) and one longer (3.32 Å) Pb–Cl bond lengths. In the third Pb+2.57+ site, Pb+2.57+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.35 Å. In the fourth Pb+2.57+ site, Pb+2.57+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.47 Å. In the fifth Pb+2.57+ site, Pb+2.57+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.26–2.71 Å. The Pb–Cl bond length is 2.90 Å. In the sixth Pb+2.57+ site, Pb+2.57+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.33–2.66 Å. The Pb–Cl bond length is 3.01 Å. In the seventh Pb+2.57+ site, Pb+2.57+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.09–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Pb+2.57+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+2.57+ atoms. In the third O2- site, O2- is bonded to four Pb+2.57+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb+2.57+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb+2.57+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Pb+2.57+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two Pb+2.57+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+2.57+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb+2.57+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Pb+2.57+ atoms.},

  doi          = {10.17188/1722210},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1722210

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