Materials Data on ScH12N3(OF2)3 by Materials Project

doi:10.17188/1724887

Title: Materials Data on ScH12N3(OF2)3 by Materials Project

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Abstract

(NH3OH)3ScF6 crystallizes in the trigonal R3c space group. The structure is three-dimensional and consists of two (NH3OH)3ScF6 frameworks. Sc3+ is bonded in an octahedral geometry to six F1- atoms. There are three shorter (2.04 Å) and three longer (2.05 Å) Sc–F bond lengths. N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.46 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- and one F1- atom. The H–F bond length is 1.63 Å. O2- is bonded in a water-like geometry to one N1- and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site,more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1194734

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; ScH12N3(OF2)3; F-H-N-O-Sc

OSTI Identifier:: 1724887

DOI:: https://doi.org/10.17188/1724887

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                    The Materials Project. Materials Data on ScH12N3(OF2)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1724887.

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                    The Materials Project. Materials Data on ScH12N3(OF2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1724887

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                    The Materials Project. 2019.  
"Materials Data on ScH12N3(OF2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1724887.  https://www.osti.gov/servlets/purl/1724887. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1724887,

  title        = {Materials Data on ScH12N3(OF2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(NH3OH)3ScF6 crystallizes in the trigonal R3c space group. The structure is three-dimensional and consists of two (NH3OH)3ScF6 frameworks. Sc3+ is bonded in an octahedral geometry to six F1- atoms. There are three shorter (2.04 Å) and three longer (2.05 Å) Sc–F bond lengths. N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.46 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- and one F1- atom. The H–F bond length is 1.63 Å. O2- is bonded in a water-like geometry to one N1- and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Sc3+ and one H1+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Sc3+ and one H1+ atom.},

  doi          = {10.17188/1724887},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1724887

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