Materials Data on RbTiZnOF5 by Materials Project

doi:10.17188/1207931

Title: Materials Data on RbTiZnOF5 by Materials Project

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Abstract

RbTiZnOF5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to five F1- atoms to form RbF5 square pyramids that share corners with four equivalent TiO2F4 octahedra and corners with six equivalent ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are four shorter (3.07 Å) and one longer (3.20 Å) Rb–F bond lengths. Ti4+ is bonded to two equivalent O2- and four equivalent F1- atoms to form TiO2F4 octahedra that share corners with two equivalent TiO2F4 octahedra, corners with four equivalent ZnF6 octahedra, and corners with four equivalent RbF5 square pyramids. The corner-sharing octahedra tilt angles range from 23–48°. Both Ti–O bond lengths are 1.86 Å. All Ti–F bond lengths are 1.96 Å. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent ZnF6 octahedra, corners with four equivalent TiO2F4 octahedra, and corners with six equivalent RbF5 square pyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.00 Å) and four longer (2.10 Å) Zn–F bond lengths. O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are two inequivalent F1- sites. In the first F1-more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-41837

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; RbTiZnOF5; F-O-Rb-Ti-Zn

OSTI Identifier:: 1207931

DOI:: https://doi.org/10.17188/1207931

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                    The Materials Project. Materials Data on RbTiZnOF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207931.

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                    The Materials Project. Materials Data on RbTiZnOF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207931

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                    The Materials Project. 2020.  
"Materials Data on RbTiZnOF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207931.  https://www.osti.gov/servlets/purl/1207931. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1207931,

  title        = {Materials Data on RbTiZnOF5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbTiZnOF5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to five F1- atoms to form RbF5 square pyramids that share corners with four equivalent TiO2F4 octahedra and corners with six equivalent ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are four shorter (3.07 Å) and one longer (3.20 Å) Rb–F bond lengths. Ti4+ is bonded to two equivalent O2- and four equivalent F1- atoms to form TiO2F4 octahedra that share corners with two equivalent TiO2F4 octahedra, corners with four equivalent ZnF6 octahedra, and corners with four equivalent RbF5 square pyramids. The corner-sharing octahedra tilt angles range from 23–48°. Both Ti–O bond lengths are 1.86 Å. All Ti–F bond lengths are 1.96 Å. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent ZnF6 octahedra, corners with four equivalent TiO2F4 octahedra, and corners with six equivalent RbF5 square pyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.00 Å) and four longer (2.10 Å) Zn–F bond lengths. O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one Zn2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Zn2+ atoms.},

  doi          = {10.17188/1207931},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1207931

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