Materials Data on Sc2Se3 by Materials Project

doi:10.17188/1744185

Title: Materials Data on Sc2Se3 by Materials Project

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Abstract

Sc2Se3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ScSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Sc–Se bond distances ranging from 2.70–2.74 Å. In the second Sc3+ site, Sc3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ScSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are four shorter (2.71 Å) and two longer (2.72 Å) Sc–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-1205354

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; Sc2Se3; Sc-Se

OSTI Identifier:: 1744185

DOI:: https://doi.org/10.17188/1744185

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                    The Materials Project. Materials Data on Sc2Se3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744185.

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                    The Materials Project. Materials Data on Sc2Se3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744185

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                    The Materials Project. 2020.  
"Materials Data on Sc2Se3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744185.  https://www.osti.gov/servlets/purl/1744185. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1744185,

  title        = {Materials Data on Sc2Se3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc2Se3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ScSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Sc–Se bond distances ranging from 2.70–2.74 Å. In the second Sc3+ site, Sc3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ScSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are four shorter (2.71 Å) and two longer (2.72 Å) Sc–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms.},

  doi          = {10.17188/1744185},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1744185

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