Materials Data on ScBi3(MoO6)2 by Materials Project

doi:10.17188/1684453

Title: Materials Data on ScBi3(MoO6)2 by Materials Project

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Abstract

ScBi3(MoO6)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.28 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.82 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometrymore »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-1209046

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Bi-Mo-O-Sc; ScBi3(MoO6)2; crystal structure

OSTI Identifier:: 1684453

DOI:: https://doi.org/10.17188/1684453

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                    Materials Data on ScBi3(MoO6)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1684453.

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                    Materials Data on ScBi3(MoO6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684453

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                    2020.  
"Materials Data on ScBi3(MoO6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684453.  https://www.osti.gov/servlets/purl/1684453. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1684453,

  title        = {Materials Data on ScBi3(MoO6)2 by Materials Project},

  
  abstractNote = {ScBi3(MoO6)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.28 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.82 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Bi2 tetrahedra.},

  doi          = {10.17188/1684453},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1684453

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