Materials Data on Rb3TiF7 by Materials Project

doi:10.17188/1188667

Title: Materials Data on Rb3TiF7 by Materials Project

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Abstract

Rb3TiF7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first 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 2.83–3.10 Å. In the second Rb1+ site, Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with four equivalent TiF6 octahedra and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 0–70°. There are two shorter (3.02 Å) and four longer (3.11 Å) Rb–F bond lengths. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent RbF6 octahedra. The corner-sharing octahedral tilt angles are 70°. All Ti–F bond lengths are 1.89 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Ti4+ atom. In the second F1- site, F1- is bonded to six Rb1+ atoms to form corner-sharing FRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+more » and one Ti4+ atom.« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-12245

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; Rb3TiF7; F-Rb-Ti

OSTI Identifier:: 1188667

DOI:: https://doi.org/10.17188/1188667

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                    The Materials Project. Materials Data on Rb3TiF7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188667.

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                    The Materials Project. Materials Data on Rb3TiF7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188667

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                    The Materials Project. 2020.  
"Materials Data on Rb3TiF7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188667.  https://www.osti.gov/servlets/purl/1188667. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1188667,

  title        = {Materials Data on Rb3TiF7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb3TiF7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first 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 2.83–3.10 Å. In the second Rb1+ site, Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with four equivalent TiF6 octahedra and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 0–70°. There are two shorter (3.02 Å) and four longer (3.11 Å) Rb–F bond lengths. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent RbF6 octahedra. The corner-sharing octahedral tilt angles are 70°. All Ti–F bond lengths are 1.89 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Ti4+ atom. In the second F1- site, F1- is bonded to six Rb1+ atoms to form corner-sharing FRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Ti4+ atom.},

  doi          = {10.17188/1188667},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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