Materials Data on K3Cu2F7 by Materials Project

doi:10.17188/1196216

Title: Materials Data on K3Cu2F7 by Materials Project

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Abstract

K3Cu2F7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.66–2.90 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with four equivalent KF12 cuboctahedra, faces with four equivalent KF12 cuboctahedra, and faces with eight equivalent CuF6 octahedra. There are eight shorter (2.87 Å) and four longer (2.89 Å) K–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with five equivalent CuF6 octahedra and faces with four equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–F bond distances ranging from 2.03–2.05 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four K1+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing FK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second F1- site, F1- is bonded in a distorted linear geometry to fourmore »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-20982

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; K3Cu2F7; Cu-F-K

OSTI Identifier:: 1196216

DOI:: https://doi.org/10.17188/1196216

Citation Formats


                    The Materials Project. Materials Data on K3Cu2F7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1196216.

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                    The Materials Project. Materials Data on K3Cu2F7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1196216

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                    The Materials Project. 2020.  
"Materials Data on K3Cu2F7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1196216.  https://www.osti.gov/servlets/purl/1196216. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1196216,

  title        = {Materials Data on K3Cu2F7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3Cu2F7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.66–2.90 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with four equivalent KF12 cuboctahedra, faces with four equivalent KF12 cuboctahedra, and faces with eight equivalent CuF6 octahedra. There are eight shorter (2.87 Å) and four longer (2.89 Å) K–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with five equivalent CuF6 octahedra and faces with four equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–F bond distances ranging from 2.03–2.05 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four K1+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing FK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded to five equivalent K1+ and one Cu2+ atom to form distorted FK5Cu octahedra that share corners with sixteen FK4Cu2 octahedra, edges with eight equivalent FK5Cu octahedra, and faces with four equivalent FK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 6–56°.},

  doi          = {10.17188/1196216},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1196216

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