Materials Data on RbTaO3 by Materials Project

doi:10.17188/1204746

Title: Materials Data on RbTaO3 by Materials Project

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Abstract

RbTaO3 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–3.15 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.81 Å) and two longer (2.88 Å) Rb–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ta–O bond distances ranging from 1.94–2.08 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ta–O bond distances ranging from 1.83–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Rb1+ and three Ta5+ atoms to form distorted edge-sharing ORbTa3 trigonal pyramids. In the secondmore »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-3033

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; RbTaO3; O-Rb-Ta

OSTI Identifier:: 1204746

DOI:: https://doi.org/10.17188/1204746

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                    The Materials Project. Materials Data on RbTaO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204746.

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                    The Materials Project. Materials Data on RbTaO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204746

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                    The Materials Project. 2020.  
"Materials Data on RbTaO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204746.  https://www.osti.gov/servlets/purl/1204746. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1204746,

  title        = {Materials Data on RbTaO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbTaO3 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–3.15 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.81 Å) and two longer (2.88 Å) Rb–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ta–O bond distances ranging from 1.94–2.08 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ta–O bond distances ranging from 1.83–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Rb1+ and three Ta5+ atoms to form distorted edge-sharing ORbTa3 trigonal pyramids. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Rb1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ta5+ atoms.},

  doi          = {10.17188/1204746},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204746

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