Materials Data on ScS2NO8 by Materials Project

doi:10.17188/1740752

Title: Materials Data on ScS2NO8 by Materials Project

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Abstract

(Sc(SO4)2)2N2 crystallizes in the trigonal P321 space group. The structure is two-dimensional and consists of one ammonia molecule and one Sc(SO4)2 sheet oriented in the (0, 0, 1) direction. In the Sc(SO4)2 sheet, Sc3+ is bonded to six equivalent O2- atoms to form distorted ScO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Sc–O bond lengths are 2.11 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There is one shorter (1.45 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S6+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1209008

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; ScS2NO8; N-O-S-Sc

OSTI Identifier:: 1740752

DOI:: https://doi.org/10.17188/1740752

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                    The Materials Project. Materials Data on ScS2NO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740752.

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                    The Materials Project. Materials Data on ScS2NO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740752

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                    The Materials Project. 2020.  
"Materials Data on ScS2NO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740752.  https://www.osti.gov/servlets/purl/1740752. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1740752,

  title        = {Materials Data on ScS2NO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Sc(SO4)2)2N2 crystallizes in the trigonal P321 space group. The structure is two-dimensional and consists of one ammonia molecule and one Sc(SO4)2 sheet oriented in the (0, 0, 1) direction. In the Sc(SO4)2 sheet, Sc3+ is bonded to six equivalent O2- atoms to form distorted ScO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Sc–O bond lengths are 2.11 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There is one shorter (1.45 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S6+ atom.},

  doi          = {10.17188/1740752},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1740752

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