Materials Data on ZnCrF5 by Materials Project

doi:10.17188/1319070

Title: Materials Data on ZnCrF5 by Materials Project

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Abstract

CrZnF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent ZnF7 pentagonal bipyramids, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There is four shorter (1.94 Å) and two longer (1.97 Å) Cr–F bond length. Zn2+ is bonded to seven F1- atoms to form distorted ZnF7 pentagonal bipyramids that share corners with four equivalent CrF6 octahedra, edges with two equivalent CrF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 8–39°. There are a spread of Zn–F bond distances ranging from 1.93–2.49 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cr3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Cr3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and two equivalent Zn2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mvc-14214

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; ZnCrF5; Cr-F-Zn

OSTI Identifier:: 1319070

DOI:: https://doi.org/10.17188/1319070

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                    The Materials Project. Materials Data on ZnCrF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1319070.

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                    The Materials Project. Materials Data on ZnCrF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1319070

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                    The Materials Project. 2020.  
"Materials Data on ZnCrF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1319070.  https://www.osti.gov/servlets/purl/1319070. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1319070,

  title        = {Materials Data on ZnCrF5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrZnF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent ZnF7 pentagonal bipyramids, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There is four shorter (1.94 Å) and two longer (1.97 Å) Cr–F bond length. Zn2+ is bonded to seven F1- atoms to form distorted ZnF7 pentagonal bipyramids that share corners with four equivalent CrF6 octahedra, edges with two equivalent CrF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 8–39°. There are a spread of Zn–F bond distances ranging from 1.93–2.49 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cr3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Cr3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and two equivalent Zn2+ atoms.},

  doi          = {10.17188/1319070},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1319070

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