Materials Data on TiZnF5 by Materials Project

doi:10.17188/1320568

Title: Materials Data on TiZnF5 by Materials Project

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Abstract

TiZnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–F bond distances ranging from 1.95–2.01 Å. Zn2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Zn–F bond distances ranging from 1.94–2.57 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ti3+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ti3+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ti3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ti3+ and one Zn2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mvc-3422

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; TiZnF5; F-Ti-Zn

OSTI Identifier:: 1320568

DOI:: https://doi.org/10.17188/1320568

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                    The Materials Project. Materials Data on TiZnF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320568.

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                    The Materials Project. Materials Data on TiZnF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320568

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                    The Materials Project. 2020.  
"Materials Data on TiZnF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320568.  https://www.osti.gov/servlets/purl/1320568. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1320568,

  title        = {Materials Data on TiZnF5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiZnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–F bond distances ranging from 1.95–2.01 Å. Zn2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Zn–F bond distances ranging from 1.94–2.57 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ti3+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ti3+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ti3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ti3+ and one Zn2+ atom.},

  doi          = {10.17188/1320568},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1320568

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