Materials Data on As2W2O11 by Materials Project

doi:10.17188/1261760

Title: Materials Data on As2W2O11 by Materials Project

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Abstract

W2As2O11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of W–O bond distances ranging from 1.73–2.18 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of W–O bond distances ranging from 1.73–2.18 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–47°. There are a spread of As–O bond distances ranging from 1.69–1.72 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There ismore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-504532

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; As2W2O11; As-O-W

OSTI Identifier:: 1261760

DOI:: https://doi.org/10.17188/1261760

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                    The Materials Project. Materials Data on As2W2O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1261760.

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                    The Materials Project. Materials Data on As2W2O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1261760

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                    The Materials Project. 2020.  
"Materials Data on As2W2O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1261760.  https://www.osti.gov/servlets/purl/1261760. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1261760,

  title        = {Materials Data on As2W2O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {W2As2O11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of W–O bond distances ranging from 1.73–2.18 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of W–O bond distances ranging from 1.73–2.18 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–47°. There are a spread of As–O bond distances ranging from 1.69–1.72 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There is one shorter (1.68 Å) and three longer (1.72 Å) As–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one W6+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one As5+ atom.},

  doi          = {10.17188/1261760},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1261760

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