Materials Data on ScH24C3S3(N3O5)3 by Materials Project

doi:10.17188/1270678

Title: Materials Data on ScH24C3S3(N3O5)3 by Materials Project

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Abstract

Sc(SO4)3(CN3H6)3(H2O)3 crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of eighteen guanidinium molecules; eighteen water molecules; and three Sc(SO4)3 ribbons oriented in the (0, 0, 1) direction. In each Sc(SO4)3 ribbon, there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Sc–O bond lengths are 2.11 Å. In the second Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Sc–O bond lengths are 2.10 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two ScO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degreesmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-559113

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; ScH24C3S3(N3O5)3; C-H-N-O-S-Sc

OSTI Identifier:: 1270678

DOI:: https://doi.org/10.17188/1270678

Citation Formats


                    The Materials Project. Materials Data on ScH24C3S3(N3O5)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270678.

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                    The Materials Project. Materials Data on ScH24C3S3(N3O5)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270678

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                    The Materials Project. 2020.  
"Materials Data on ScH24C3S3(N3O5)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270678.  https://www.osti.gov/servlets/purl/1270678. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1270678,

  title        = {Materials Data on ScH24C3S3(N3O5)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc(SO4)3(CN3H6)3(H2O)3 crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of eighteen guanidinium molecules; eighteen water molecules; and three Sc(SO4)3 ribbons oriented in the (0, 0, 1) direction. In each Sc(SO4)3 ribbon, there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Sc–O bond lengths are 2.11 Å. In the second Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Sc–O bond lengths are 2.10 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two ScO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.},

  doi          = {10.17188/1270678},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270678

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