Materials Data on ScNbO4 by Materials Project

doi:10.17188/1267660

Title: Materials Data on ScNbO4 by Materials Project

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Abstract

ScNbO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with eight equivalent NbO6 octahedra and edges with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Sc–O bond distances ranging from 2.08–2.22 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with eight equivalent ScO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Nb–O bond distances ranging from 1.91–2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Nb5+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-553961

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; ScNbO4; Nb-O-Sc

OSTI Identifier:: 1267660

DOI:: https://doi.org/10.17188/1267660

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                    The Materials Project. Materials Data on ScNbO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267660.

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                    The Materials Project. Materials Data on ScNbO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267660

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                    The Materials Project. 2020.  
"Materials Data on ScNbO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267660.  https://www.osti.gov/servlets/purl/1267660. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1267660,

  title        = {Materials Data on ScNbO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScNbO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with eight equivalent NbO6 octahedra and edges with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Sc–O bond distances ranging from 2.08–2.22 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with eight equivalent ScO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Nb–O bond distances ranging from 1.91–2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Nb5+ atom.},

  doi          = {10.17188/1267660},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1267660

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