Materials Data on Rb4Nb11O30 by Materials Project

doi:10.17188/1266098

Title: Materials Data on Rb4Nb11O30 by Materials Project

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Abstract

Rb4Nb11O30 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (3.25 Å) and three longer (3.26 Å) Rb–O bond lengths. In the second Rb site, Rb is bonded to six O atoms to form distorted RbO6 octahedra that share corners with twelve NbO6 octahedra. The corner-sharing octahedra tilt angles range from 69–78°. There are three shorter (3.28 Å) and three longer (3.53 Å) Rb–O bond lengths. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one RbO6 octahedra, corners with five NbO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–69°. There are a spread of Nb–O bond distances ranging from 1.86–2.17 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three equivalent RbO6 octahedra and corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–78°. There are three shorter (1.92more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-541806

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; Rb4Nb11O30; Nb-O-Rb

OSTI Identifier:: 1266098

DOI:: https://doi.org/10.17188/1266098

Citation Formats


                    The Materials Project. Materials Data on Rb4Nb11O30 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266098.

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                    The Materials Project. Materials Data on Rb4Nb11O30 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266098

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                    The Materials Project. 2020.  
"Materials Data on Rb4Nb11O30 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266098.  https://www.osti.gov/servlets/purl/1266098. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1266098,

  title        = {Materials Data on Rb4Nb11O30 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb4Nb11O30 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (3.25 Å) and three longer (3.26 Å) Rb–O bond lengths. In the second Rb site, Rb is bonded to six O atoms to form distorted RbO6 octahedra that share corners with twelve NbO6 octahedra. The corner-sharing octahedra tilt angles range from 69–78°. There are three shorter (3.28 Å) and three longer (3.53 Å) Rb–O bond lengths. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one RbO6 octahedra, corners with five NbO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–69°. There are a spread of Nb–O bond distances ranging from 1.86–2.17 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three equivalent RbO6 octahedra and corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–78°. There are three shorter (1.92 Å) and three longer (2.12 Å) Nb–O bond lengths. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four equivalent RbO6 octahedra and corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–71°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two equivalent Nb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Rb and two Nb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Rb and three equivalent Nb atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Rb and two equivalent Nb atoms.},

  doi          = {10.17188/1266098},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1266098

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