Materials Data on Pb3(IO6)2 by Materials Project

doi:10.17188/1675770

Title: Materials Data on Pb3(IO6)2 by Materials Project

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Abstract

Pb3(O6I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.17–2.57 Å. In the second Pb site, Pb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.45–2.85 Å. In the third Pb site, Pb is bonded to six O atoms to form distorted PbO6 pentagonal pyramids that share corners with two equivalent IO6 octahedra and edges with two IO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Pb–O bond distances ranging from 2.17–2.47 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Pb and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Pb and one I atom. The O–I bond length is 1.89 Å. In the third O site, O is bonded in a bent 120more »« less

Publication Date:: Fri Jan 11 23:00:00 EST 2019

Other Number(s):: mp-1195077

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; I-O-Pb; Pb3(IO6)2; crystal structure

OSTI Identifier:: 1675770

DOI:: https://doi.org/10.17188/1675770

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                    Materials Data on Pb3(IO6)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1675770.

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                    Materials Data on Pb3(IO6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1675770

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                    2019.  
"Materials Data on Pb3(IO6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1675770.  https://www.osti.gov/servlets/purl/1675770. Pub date:Fri Jan 11 23:00:00 EST 2019

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@article{osti_1675770,

  title        = {Materials Data on Pb3(IO6)2 by Materials Project},

  
  abstractNote = {Pb3(O6I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.17–2.57 Å. In the second Pb site, Pb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.45–2.85 Å. In the third Pb site, Pb is bonded to six O atoms to form distorted PbO6 pentagonal pyramids that share corners with two equivalent IO6 octahedra and edges with two IO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Pb–O bond distances ranging from 2.17–2.47 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Pb and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Pb and one I atom. The O–I bond length is 1.89 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Pb and one I atom. The O–I bond length is 1.90 Å. In the fourth O site, O is bonded in a 4-coordinate geometry to three Pb and one I atom. The O–I bond length is 2.00 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to three Pb and one I atom. The O–I bond length is 2.01 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one I atom. The O–I bond length is 1.81 Å. In the seventh O site, O is bonded in a water-like geometry to one Pb and one I atom. The O–I bond length is 1.93 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Pb and one I atom. The O–I bond length is 1.95 Å. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Pb and one I atom. The O–I bond length is 1.98 Å. In the tenth O site, O is bonded in a water-like geometry to one Pb and one I atom. The O–I bond length is 1.92 Å. In the eleventh O site, O is bonded in a water-like geometry to one Pb and one I atom. The O–I bond length is 1.91 Å. In the twelfth O site, O is bonded in a water-like geometry to one Pb and one I atom. The O–I bond length is 1.92 Å. There are two inequivalent I sites. In the first I site, I is bonded to six O atoms to form IO6 octahedra that share an edgeedge with one PbO6 pentagonal pyramid. In the second I site, I is bonded to six O atoms to form IO6 octahedra that share corners with two equivalent PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid.},

  doi          = {10.17188/1675770},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 23:00:00 EST 2019},

  month        = {Fri Jan 11 23:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1675770

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