Materials Data on CuB2(PbO3)2 by Materials Project

doi:10.17188/1268120

Title: Materials Data on CuB2(PbO3)2 by Materials Project

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Abstract

Pb2CuB2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–2.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one B3+, and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one B3+, and two equivalent Pb2+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-554812

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; CuB2(PbO3)2; B-Cu-O-Pb

OSTI Identifier:: 1268120

DOI:: https://doi.org/10.17188/1268120

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                    The Materials Project. Materials Data on CuB2(PbO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268120.

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                    The Materials Project. Materials Data on CuB2(PbO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268120

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                    The Materials Project. 2020.  
"Materials Data on CuB2(PbO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268120.  https://www.osti.gov/servlets/purl/1268120. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1268120,

  title        = {Materials Data on CuB2(PbO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pb2CuB2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–2.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one B3+, and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one B3+, and two equivalent Pb2+ atoms.},

  doi          = {10.17188/1268120},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1268120

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