Materials Data on H13Se2N3O8 by Materials Project

doi:10.17188/1740837

Title: Materials Data on H13Se2N3O8 by Materials Project

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Abstract

(NH4)5NH5Se2O8H(SeO4)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of five ammonium molecules, one H(SeO4)2 cluster, and one NH5Se2O8 cluster. In the H(SeO4)2 cluster, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.41 Å) H–O bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.66 Å) and one longer (1.75 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fifth O2- site, O2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1225464

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; H13Se2N3O8; H-N-O-Se

OSTI Identifier:: 1740837

DOI:: https://doi.org/10.17188/1740837

Citation Formats


                    The Materials Project. Materials Data on H13Se2N3O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740837.

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                    The Materials Project. Materials Data on H13Se2N3O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740837

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                    The Materials Project. 2020.  
"Materials Data on H13Se2N3O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740837.  https://www.osti.gov/servlets/purl/1740837. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1740837,

  title        = {Materials Data on H13Se2N3O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(NH4)5NH5Se2O8H(SeO4)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of five ammonium molecules, one H(SeO4)2 cluster, and one NH5Se2O8 cluster. In the H(SeO4)2 cluster, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.41 Å) H–O bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.66 Å) and one longer (1.75 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se2- atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the NH5Se2O8 cluster, N+2.33+ is bonded in a tetrahedral geometry to four H1+ atoms. There is one shorter (1.03 Å) and three longer (1.05 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ and one O2- atom. The H–O bond length is 1.73 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.42 Å) H–O bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.66 Å) and one longer (1.75 Å) Se–O bond length. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se2- atom.},

  doi          = {10.17188/1740837},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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