Materials Data on As2O5 by Materials Project

doi:10.17188/1268801

Title: Materials Data on As2O5 by Materials Project

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Abstract

As2O5 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of As–O bond distances ranging from 1.83–1.90 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent As5+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 09 00:00:00 EDT 2020

Other Number(s):: mp-555434

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; As2O5; As-O

OSTI Identifier:: 1268801

DOI:: https://doi.org/10.17188/1268801

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                    The Materials Project. Materials Data on As2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268801.

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                    The Materials Project. Materials Data on As2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268801

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                    The Materials Project. 2020.  
"Materials Data on As2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268801.  https://www.osti.gov/servlets/purl/1268801. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1268801,

  title        = {Materials Data on As2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {As2O5 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of As–O bond distances ranging from 1.83–1.90 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent As5+ atoms.},

  doi          = {10.17188/1268801},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 09 00:00:00 EDT 2020},

  month        = {Sat May 09 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1268801

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