Materials Data on As2O3 by Materials Project

doi:10.17188/1713367

Title: Materials Data on As2O3 by Materials Project

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Abstract

As2O3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two As2O3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.91 Å) As–O bond length. In the second As3+ site, As3+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.86 Å) and one longer (1.87 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one As3+ and one O2- atom. The O–O bond length is 1.48 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one As3+ and one O2- atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 19 00:00:00 EDT 2018

Other Number(s):: mp-1105631

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; As2O3; As-O

OSTI Identifier:: 1713367

DOI:: https://doi.org/10.17188/1713367

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                    The Materials Project. Materials Data on As2O3 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1713367.

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                    The Materials Project. Materials Data on As2O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1713367

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                    The Materials Project. 2018.  
"Materials Data on As2O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1713367.  https://www.osti.gov/servlets/purl/1713367. Pub date:Thu Jul 19 00:00:00 EDT 2018

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@article{osti_1713367,

  title        = {Materials Data on As2O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {As2O3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two As2O3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.91 Å) As–O bond length. In the second As3+ site, As3+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.86 Å) and one longer (1.87 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one As3+ and one O2- atom. The O–O bond length is 1.48 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one As3+ and one O2- atom.},

  doi          = {10.17188/1713367},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 19 00:00:00 EDT 2018},

  month        = {Thu Jul 19 00:00:00 EDT 2018}

}

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Materials Data on As2O3 by Materials Project

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As2O3 is diamond structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight chebi:30621 molecules. As3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All As–O bond lengths are 1.83 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent As3+ atoms.
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As2O3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two As2O3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.82–1.84 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.83 Å. There are three inequivalent O2- sites. In the first O2- site,more »« less
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As2O3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two As2O3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.85 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.82–1.84 Å. There are three inequivalent O2- sites. In the firstmore »« less
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As2O3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two As2O3 sheets oriented in the (0, 0, 1) direction. In one of the As2O3 sheets, there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.84 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.82–1.84 Å. There aremore »« less
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