Materials Data on H2PtPbI6O19 by Materials Project

doi:10.17188/1678958

Title: Materials Data on H2PtPbI6O19 by Materials Project

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Abstract

PtPbH2O19I6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Pt4+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.02 Å) and two longer (2.03 Å) Pt–O bond lengths. Pb2+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.23 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.92 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.93 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1224648

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; H2PtPbI6O19; H-I-O-Pb-Pt

OSTI Identifier:: 1678958

DOI:: https://doi.org/10.17188/1678958

Citation Formats


                    The Materials Project. Materials Data on H2PtPbI6O19 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1678958.

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                    The Materials Project. Materials Data on H2PtPbI6O19 by Materials Project.  United States.  doi:https://doi.org/10.17188/1678958

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                    The Materials Project. 2020.  
"Materials Data on H2PtPbI6O19 by Materials Project".  United States.  doi:https://doi.org/10.17188/1678958.  https://www.osti.gov/servlets/purl/1678958. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1678958,

  title        = {Materials Data on H2PtPbI6O19 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PtPbH2O19I6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Pt4+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.02 Å) and two longer (2.03 Å) Pt–O bond lengths. Pb2+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.23 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.92 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.93 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.93 Å. In the fourth O2- site, O2- is bonded in a water-like geometry to one Pb2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.92 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.92 Å. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.92 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. There are six inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fifth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the sixth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.},

  doi          = {10.17188/1678958},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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