Materials Data on NaSc(WO4)2 by Materials Project

doi:10.17188/1685474

Title: Materials Data on NaSc(WO4)2 by Materials Project

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Abstract

NaSc(WO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of Na–O bond distances ranging from 2.40–2.44 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sc–O bond distances ranging from 2.06–2.24 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent ScO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of W–O bond distances ranging from 1.77–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W6+ atom. In the second O2- site, O2- is bonded in a trigonalmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1210161

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; NaSc(WO4)2; Na-O-Sc-W

OSTI Identifier:: 1685474

DOI:: https://doi.org/10.17188/1685474

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                    The Materials Project. Materials Data on NaSc(WO4)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1685474.

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                    The Materials Project. Materials Data on NaSc(WO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685474

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                    The Materials Project. 2019.  
"Materials Data on NaSc(WO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685474.  https://www.osti.gov/servlets/purl/1685474. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1685474,

  title        = {Materials Data on NaSc(WO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaSc(WO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of Na–O bond distances ranging from 2.40–2.44 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sc–O bond distances ranging from 2.06–2.24 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent ScO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of W–O bond distances ranging from 1.77–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one W6+ atom.},

  doi          = {10.17188/1685474},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1685474

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