Materials Data on Rb2CuPb(NO2)6 by Materials Project

doi:10.17188/1198757

Title: Materials Data on Rb2CuPb(NO2)6 by Materials Project

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Abstract

Rb2PbCu(NO2)6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four copper molecules and one Rb2Pb(NO2)6 framework. In the Rb2Pb(NO2)6 framework, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra and faces with four equivalent PbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.18–3.23 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share faces with eight equivalent RbO12 cuboctahedra. There are eight shorter (2.84 Å) and four longer (2.86 Å) Pb–O bond lengths. There are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-22515

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; Rb2CuPb(NO2)6; Cu-N-O-Pb-Rb

OSTI Identifier:: 1198757

DOI:: https://doi.org/10.17188/1198757

Citation Formats


                    The Materials Project. Materials Data on Rb2CuPb(NO2)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1198757.

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                    The Materials Project. Materials Data on Rb2CuPb(NO2)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1198757

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                    The Materials Project. 2020.  
"Materials Data on Rb2CuPb(NO2)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1198757.  https://www.osti.gov/servlets/purl/1198757. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1198757,

  title        = {Materials Data on Rb2CuPb(NO2)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb2PbCu(NO2)6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four copper molecules and one Rb2Pb(NO2)6 framework. In the Rb2Pb(NO2)6 framework, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra and faces with four equivalent PbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.18–3.23 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share faces with eight equivalent RbO12 cuboctahedra. There are eight shorter (2.84 Å) and four longer (2.86 Å) Pb–O bond lengths. There are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+, one Pb2+, and one N3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+, one Pb2+, and one N3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+, one Pb2+, and one N3+ atom.},

  doi          = {10.17188/1198757},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1198757

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