Materials Data on Sc2O3 by Materials Project

doi:10.17188/1197026

Title: Materials Data on Sc2O3 by Materials Project

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Abstract

Sc2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Sc–O bond lengths are 2.14 Å. In the second Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sc–O bond distances ranging from 2.10–2.18 Å. O2- is bonded to four Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 trigonal pyramids.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-216

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; Sc2O3; O-Sc

OSTI Identifier:: 1197026

DOI:: https://doi.org/10.17188/1197026

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                    The Materials Project. Materials Data on Sc2O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197026.

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                    The Materials Project. Materials Data on Sc2O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197026

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                    The Materials Project. 2020.  
"Materials Data on Sc2O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197026.  https://www.osti.gov/servlets/purl/1197026. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1197026,

  title        = {Materials Data on Sc2O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Sc–O bond lengths are 2.14 Å. In the second Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sc–O bond distances ranging from 2.10–2.18 Å. O2- is bonded to four Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 trigonal pyramids.},

  doi          = {10.17188/1197026},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1197026

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