Materials Data on Cu2As2O7 by Materials Project

doi:10.17188/1267842

Title: Materials Data on Cu2As2O7 by Materials Project

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Abstract

Cu2As2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five equivalent AsO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.37 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra and corners with five equivalent CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent As5+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-554298

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; Cu2As2O7; As-Cu-O

OSTI Identifier:: 1267842

DOI:: https://doi.org/10.17188/1267842

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                    The Materials Project. Materials Data on Cu2As2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267842.

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                    The Materials Project. Materials Data on Cu2As2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267842

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                    The Materials Project. 2020.  
"Materials Data on Cu2As2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267842.  https://www.osti.gov/servlets/purl/1267842. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1267842,

  title        = {Materials Data on Cu2As2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu2As2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five equivalent AsO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.37 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra and corners with five equivalent CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent As5+ atoms.},

  doi          = {10.17188/1267842},

  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/10.17188/1267842

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