Materials Data on Cs3TiF7 by Materials Project

doi:10.17188/1188666

Title: Materials Data on Cs3TiF7 by Materials Project

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Abstract

Cs3TiF7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.03–3.27 Å. In the second Cs1+ site, Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with four equivalent TiF6 octahedra and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. There are two shorter (3.19 Å) and four longer (3.27 Å) Cs–F bond lengths. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 69°. There is two shorter (1.89 Å) and four longer (1.90 Å) Ti–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ti4+ atom. In the second F1- site, F1- is bonded to six Cs1+ atoms to form corner-sharing FCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the third F1- site, F1- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-12244

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; Cs3TiF7; Cs-F-Ti

OSTI Identifier:: 1188666

DOI:: https://doi.org/10.17188/1188666

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                    The Materials Project. Materials Data on Cs3TiF7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188666.

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                    The Materials Project. Materials Data on Cs3TiF7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188666

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                    The Materials Project. 2020.  
"Materials Data on Cs3TiF7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188666.  https://www.osti.gov/servlets/purl/1188666. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1188666,

  title        = {Materials Data on Cs3TiF7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3TiF7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.03–3.27 Å. In the second Cs1+ site, Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with four equivalent TiF6 octahedra and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. There are two shorter (3.19 Å) and four longer (3.27 Å) Cs–F bond lengths. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 69°. There is two shorter (1.89 Å) and four longer (1.90 Å) Ti–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ti4+ atom. In the second F1- site, F1- is bonded to six Cs1+ atoms to form corner-sharing FCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the third F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Ti4+ atom.},

  doi          = {10.17188/1188666},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1188666

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