Materials Data on Rb5Nb3OF18 by Materials Project

doi:10.17188/1264899

Title: Materials Data on Rb5Nb3OF18 by Materials Project

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Abstract

Rb5Nb3OF18 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share faces with two equivalent RbF12 cuboctahedra and faces with four equivalent NbF7 pentagonal bipyramids. There are a spread of Rb–F bond distances ranging from 2.99–3.26 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.81–3.28 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven F1- atoms to form distorted NbF7 pentagonal bipyramids that share faces with two equivalent RbF12 cuboctahedra. There are a spread of Nb–F bond distances ranging from 1.98–2.02 Å. In the second Nb5+ site, Nb5+ is bonded to two equivalent O2- and four equivalent F1- atoms to form corner-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.81 Å) and one longer (2.18 Å) Nb–O bond length. All Nb–F bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. There are sixmore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-540995

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; Rb5Nb3OF18; F-Nb-O-Rb

OSTI Identifier:: 1264899

DOI:: https://doi.org/10.17188/1264899

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                    The Materials Project. Materials Data on Rb5Nb3OF18 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1264899.

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                    The Materials Project. Materials Data on Rb5Nb3OF18 by Materials Project.  United States.  doi:https://doi.org/10.17188/1264899

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                    The Materials Project. 2020.  
"Materials Data on Rb5Nb3OF18 by Materials Project".  United States.  doi:https://doi.org/10.17188/1264899.  https://www.osti.gov/servlets/purl/1264899. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1264899,

  title        = {Materials Data on Rb5Nb3OF18 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb5Nb3OF18 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share faces with two equivalent RbF12 cuboctahedra and faces with four equivalent NbF7 pentagonal bipyramids. There are a spread of Rb–F bond distances ranging from 2.99–3.26 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.81–3.28 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven F1- atoms to form distorted NbF7 pentagonal bipyramids that share faces with two equivalent RbF12 cuboctahedra. There are a spread of Nb–F bond distances ranging from 1.98–2.02 Å. In the second Nb5+ site, Nb5+ is bonded to two equivalent O2- and four equivalent F1- atoms to form corner-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.81 Å) and one longer (2.18 Å) Nb–O bond length. All Nb–F bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Nb5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Nb5+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Nb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Nb5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Nb5+ atom.},

  doi          = {10.17188/1264899},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1264899

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