Materials Data on KSc(SO4)2 by Materials Project

doi:10.17188/1718726

Title: Materials Data on KSc(SO4)2 by Materials Project

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Abstract

KSc(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 cuboctahedra that share corners with six equivalent SO4 tetrahedra and edges with six equivalent KO6 cuboctahedra. All K–O bond lengths are 3.09 Å. 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 2.10 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent KO6 cuboctahedra and corners with three equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent K1+ and one S6+ atom.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1211344

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; KSc(SO4)2; K-O-S-Sc

OSTI Identifier:: 1718726

DOI:: https://doi.org/10.17188/1718726

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                    The Materials Project. Materials Data on KSc(SO4)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1718726.

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                    The Materials Project. Materials Data on KSc(SO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718726

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                    The Materials Project. 2019.  
"Materials Data on KSc(SO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718726.  https://www.osti.gov/servlets/purl/1718726. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1718726,

  title        = {Materials Data on KSc(SO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KSc(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 cuboctahedra that share corners with six equivalent SO4 tetrahedra and edges with six equivalent KO6 cuboctahedra. All K–O bond lengths are 3.09 Å. 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 2.10 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent KO6 cuboctahedra and corners with three equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent K1+ and one S6+ atom.},

  doi          = {10.17188/1718726},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1718726

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