Materials Data on RbNb3(TeO6)2 by Materials Project

doi:10.17188/1729936

Title: Materials Data on RbNb3(TeO6)2 by Materials Project

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Abstract

RbNb3(TeO6)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to thirteen O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.43 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Nb–O bond distances ranging from 1.83–2.29 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Nb–O bond distances ranging from 1.82–2.30 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Te–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Nb5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded inmore »« less

Publication Date:: 2019-01-11

Other Number(s):: mp-1201687

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; Nb-O-Rb-Te; RbNb3(TeO6)2; crystal structure

OSTI Identifier:: 1729936

DOI:: https://doi.org/10.17188/1729936

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                    Materials Data on RbNb3(TeO6)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1729936.

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                    Materials Data on RbNb3(TeO6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729936

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                    2019.  
"Materials Data on RbNb3(TeO6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729936.  https://www.osti.gov/servlets/purl/1729936. Pub date:Fri Jan 11 23:00:00 EST 2019

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@article{osti_1729936,

  title        = {Materials Data on RbNb3(TeO6)2 by Materials Project},

  
  abstractNote = {RbNb3(TeO6)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to thirteen O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.43 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Nb–O bond distances ranging from 1.83–2.29 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Nb–O bond distances ranging from 1.82–2.30 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Te–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Nb5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.},

  doi          = {10.17188/1729936},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1729936

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