Materials Data on Cu5(AsO5)2 by Materials Project

doi:10.17188/1698755

Title: Materials Data on Cu5(AsO5)2 by Materials Project

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Abstract

Cu5(AsO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four equivalent AsO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.53 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent AsO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and edges with four CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.22 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with seven CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+more »« less

Publication Date:: 2018-07-19

Other Number(s):: mp-1105463

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; As-Cu-O; Cu5(AsO5)2; crystal structure

OSTI Identifier:: 1698755

DOI:: https://doi.org/10.17188/1698755

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                    Materials Data on Cu5(AsO5)2 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1698755.

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                    Materials Data on Cu5(AsO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1698755

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                    2018.  
"Materials Data on Cu5(AsO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1698755.  https://www.osti.gov/servlets/purl/1698755. Pub date:Thu Jul 19 00:00:00 EDT 2018

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@article{osti_1698755,

  title        = {Materials Data on Cu5(AsO5)2 by Materials Project},

  
  abstractNote = {Cu5(AsO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four equivalent AsO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.53 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent AsO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and edges with four CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.22 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with seven CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of distorted edge and corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one As5+ atom.},

  doi          = {10.17188/1698755},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1698755

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