Materials Data on MgSc2O4 by Materials Project

doi:10.17188/1705412

Title: Materials Data on MgSc2O4 by Materials Project

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Abstract

MgSc2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.24–2.66 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Sc–O bond distances ranging from 2.01–2.20 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Sc–O bond distances ranging from 2.04–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Sc3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Sc3+ atoms to form a mixture of edge and corner-sharing OMg2Sc3 square pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and three Sc3+ atoms. Inmore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1222055

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; MgSc2O4; Mg-O-Sc

OSTI Identifier:: 1705412

DOI:: https://doi.org/10.17188/1705412

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                    The Materials Project. Materials Data on MgSc2O4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1705412.

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                    The Materials Project. Materials Data on MgSc2O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705412

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                    The Materials Project. 2019.  
"Materials Data on MgSc2O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705412.  https://www.osti.gov/servlets/purl/1705412. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1705412,

  title        = {Materials Data on MgSc2O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgSc2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.24–2.66 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Sc–O bond distances ranging from 2.01–2.20 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Sc–O bond distances ranging from 2.04–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Sc3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Sc3+ atoms to form a mixture of edge and corner-sharing OMg2Sc3 square pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and three Sc3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Sc3 trigonal bipyramids.},

  doi          = {10.17188/1705412},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1705412

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