Materials Data on Cs2ZrTlOF5 by Materials Project

doi:10.17188/1207975

Title: Materials Data on Cs2ZrTlOF5 by Materials Project

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Abstract

Cs2ZrTlOF5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Cs1+ is bonded to two equivalent O2- and ten F1- atoms to form CsO2F10 cuboctahedra that share corners with twelve equivalent CsO2F10 cuboctahedra, faces with six equivalent CsO2F10 cuboctahedra, faces with four equivalent ZrOF5 octahedra, and faces with four equivalent TlOF5 octahedra. Both Cs–O bond lengths are 3.44 Å. There are a spread of Cs–F bond distances ranging from 3.39–3.47 Å. Zr4+ is bonded to one O2- and five F1- atoms to form ZrOF5 octahedra that share corners with six equivalent TlOF5 octahedra and faces with eight equivalent CsO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Zr–O bond length is 1.92 Å. There are four shorter (2.10 Å) and one longer (2.19 Å) Zr–F bond lengths. Tl1+ is bonded to one O2- and five F1- atoms to form TlOF5 octahedra that share corners with six equivalent ZrOF5 octahedra and faces with eight equivalent CsO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Tl–O bond length is 2.57 Å. There are four shorter (2.77 Å) and one longer (2.91 Å) Tl–F bond lengths. O2- is bonded in a 2-coordinate geometry to four equivalent Cs1+,more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-42227

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; Cs2ZrTlOF5; Cs-F-O-Tl-Zr

OSTI Identifier:: 1207975

DOI:: https://doi.org/10.17188/1207975

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                    The Materials Project. Materials Data on Cs2ZrTlOF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207975.

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                    The Materials Project. Materials Data on Cs2ZrTlOF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207975

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                    The Materials Project. 2020.  
"Materials Data on Cs2ZrTlOF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207975.  https://www.osti.gov/servlets/purl/1207975. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1207975,

  title        = {Materials Data on Cs2ZrTlOF5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2ZrTlOF5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Cs1+ is bonded to two equivalent O2- and ten F1- atoms to form CsO2F10 cuboctahedra that share corners with twelve equivalent CsO2F10 cuboctahedra, faces with six equivalent CsO2F10 cuboctahedra, faces with four equivalent ZrOF5 octahedra, and faces with four equivalent TlOF5 octahedra. Both Cs–O bond lengths are 3.44 Å. There are a spread of Cs–F bond distances ranging from 3.39–3.47 Å. Zr4+ is bonded to one O2- and five F1- atoms to form ZrOF5 octahedra that share corners with six equivalent TlOF5 octahedra and faces with eight equivalent CsO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Zr–O bond length is 1.92 Å. There are four shorter (2.10 Å) and one longer (2.19 Å) Zr–F bond lengths. Tl1+ is bonded to one O2- and five F1- atoms to form TlOF5 octahedra that share corners with six equivalent ZrOF5 octahedra and faces with eight equivalent CsO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Tl–O bond length is 2.57 Å. There are four shorter (2.77 Å) and one longer (2.91 Å) Tl–F bond lengths. O2- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Zr4+, and one Tl1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Zr4+, and one Tl1+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Zr4+, and one Tl1+ atom.},

  doi          = {10.17188/1207975},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1207975

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