Materials Data on MgScS3 by Materials Project

doi:10.17188/1730662

Title: Materials Data on MgScS3 by Materials Project

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Abstract

MgScS3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S+1.67- atoms to form MgS6 octahedra that share corners with nine equivalent ScS6 octahedra, edges with three equivalent MgS6 octahedra, and a faceface with one ScS6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are three shorter (2.54 Å) and three longer (2.67 Å) Mg–S bond lengths. Sc3+ is bonded to six equivalent S+1.67- atoms to form ScS6 octahedra that share corners with nine equivalent MgS6 octahedra, edges with three equivalent ScS6 octahedra, and a faceface with one MgS6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are three shorter (2.55 Å) and three longer (2.59 Å) Sc–S bond lengths. S+1.67- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Sc3+ atoms.

Authors:: The Materials Project

Publication Date:: 2019-01-16

Other Number(s):: mp-1232226

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; MgScS3; Mg-S-Sc

OSTI Identifier:: 1730662

DOI:: https://doi.org/10.17188/1730662

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                    The Materials Project. Materials Data on MgScS3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1730662.

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                    The Materials Project. Materials Data on MgScS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1730662

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                    The Materials Project. 2019.  
"Materials Data on MgScS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1730662.  https://www.osti.gov/servlets/purl/1730662. Pub date:Wed Jan 16 00:00:00 EST 2019

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@article{osti_1730662,

  title        = {Materials Data on MgScS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgScS3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S+1.67- atoms to form MgS6 octahedra that share corners with nine equivalent ScS6 octahedra, edges with three equivalent MgS6 octahedra, and a faceface with one ScS6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are three shorter (2.54 Å) and three longer (2.67 Å) Mg–S bond lengths. Sc3+ is bonded to six equivalent S+1.67- atoms to form ScS6 octahedra that share corners with nine equivalent MgS6 octahedra, edges with three equivalent ScS6 octahedra, and a faceface with one MgS6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are three shorter (2.55 Å) and three longer (2.59 Å) Sc–S bond lengths. S+1.67- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Sc3+ atoms.},

  doi          = {10.17188/1730662},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1730662

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