Materials Data on Cu2As2PbO10 by Materials Project

doi:10.17188/1674596

Title: Materials Data on Cu2As2PbO10 by Materials Project

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Abstract

Cu2PbAs2O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.26 Å. Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.60 Å) and two longer (2.70 Å) Pb–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+, one Pb4+, andmore » one As5+ atom.« less

Authors:: The Materials Project

Publication Date:: 2020-05-05

Other Number(s):: mp-1213371

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; Cu2As2PbO10; As-Cu-O-Pb

OSTI Identifier:: 1674596

DOI:: https://doi.org/10.17188/1674596

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                    The Materials Project. Materials Data on Cu2As2PbO10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1674596.

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                    The Materials Project. Materials Data on Cu2As2PbO10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674596

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                    The Materials Project. 2020.  
"Materials Data on Cu2As2PbO10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674596.  https://www.osti.gov/servlets/purl/1674596. Pub date:Tue May 05 00:00:00 EDT 2020

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@article{osti_1674596,

  title        = {Materials Data on Cu2As2PbO10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu2PbAs2O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.26 Å. Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.60 Å) and two longer (2.70 Å) Pb–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+, one Pb4+, and one As5+ atom.},

  doi          = {10.17188/1674596},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1674596

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