Materials Data on Rb2Hf3OF12 by Materials Project

doi:10.17188/1192418

Title: Materials Data on Rb2Hf3OF12 by Materials Project

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Abstract

Rb2Hf3OF12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form face-sharing RbF12 cuboctahedra. There are six shorter (2.74 Å) and six longer (3.13 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded to six equivalent F1- atoms to form distorted corner-sharing RbF6 cuboctahedra. The corner-sharing octahedral tilt angles are 74°. All Rb–F bond lengths are 2.82 Å. In the third Rb1+ site, Rb1+ is bonded to six F1- atoms to form distorted RbF6 octahedra that share corners with three equivalent RbF6 cuboctahedra and a faceface with one RbF12 cuboctahedra. There are three shorter (2.87 Å) and three longer (2.96 Å) Rb–F bond lengths. Hf4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Hf–O bond length is 2.07 Å. There are a spread of Hf–F bond distances ranging from 1.99–2.20 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Hf4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Hf4+ atoms.more »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-17256

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; Rb2Hf3OF12; F-Hf-O-Rb

OSTI Identifier:: 1192418

DOI:: https://doi.org/10.17188/1192418

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                    The Materials Project. Materials Data on Rb2Hf3OF12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192418.

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                    The Materials Project. Materials Data on Rb2Hf3OF12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192418

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                    The Materials Project. 2020.  
"Materials Data on Rb2Hf3OF12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192418.  https://www.osti.gov/servlets/purl/1192418. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1192418,

  title        = {Materials Data on Rb2Hf3OF12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb2Hf3OF12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form face-sharing RbF12 cuboctahedra. There are six shorter (2.74 Å) and six longer (3.13 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded to six equivalent F1- atoms to form distorted corner-sharing RbF6 cuboctahedra. The corner-sharing octahedral tilt angles are 74°. All Rb–F bond lengths are 2.82 Å. In the third Rb1+ site, Rb1+ is bonded to six F1- atoms to form distorted RbF6 octahedra that share corners with three equivalent RbF6 cuboctahedra and a faceface with one RbF12 cuboctahedra. There are three shorter (2.87 Å) and three longer (2.96 Å) Rb–F bond lengths. Hf4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Hf–O bond length is 2.07 Å. There are a spread of Hf–F bond distances ranging from 1.99–2.20 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Hf4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Hf4+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Hf4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent Hf4+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Hf4+ atom.},

  doi          = {10.17188/1192418},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192418

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