Materials Data on KNaW(OF2)2 by Materials Project

doi:10.17188/1685309

Title: Materials Data on KNaW(OF2)2 by Materials Project

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Abstract

KNaW(OF2)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded to four equivalent O2- and eight equivalent F1- atoms to form KO4F8 cuboctahedra that share corners with four equivalent KO4F8 cuboctahedra, faces with four equivalent KO4F8 cuboctahedra, faces with four equivalent NaO2F4 octahedra, and faces with four equivalent WO2F4 octahedra. All K–O bond lengths are 3.09 Å. All K–F bond lengths are 2.93 Å. Na1+ is bonded to two O2- and four equivalent F1- atoms to form NaO2F4 octahedra that share corners with six equivalent WO2F4 octahedra and faces with four equivalent KO4F8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are one shorter (2.27 Å) and one longer (2.45 Å) Na–O bond lengths. All Na–F bond lengths are 2.41 Å. W6+ is bonded to two O2- and four equivalent F1- atoms to form WO2F4 octahedra that share corners with six equivalent NaO2F4 octahedra and faces with four equivalent KO4F8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There is one shorter (1.80 Å) and one longer (1.87 Å) W–O bond length. All W–F bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- ismore »« less

Publication Date:: 2019-01-11

Other Number(s):: mp-1189134

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; F-K-Na-O-W; KNaW(OF2)2; crystal structure

OSTI Identifier:: 1685309

DOI:: https://doi.org/10.17188/1685309

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                    Materials Data on KNaW(OF2)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1685309.

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                    Materials Data on KNaW(OF2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685309

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                    2019.  
"Materials Data on KNaW(OF2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685309.  https://www.osti.gov/servlets/purl/1685309. Pub date:Fri Jan 11 04:00:00 UTC 2019

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@article{osti_1685309,

  title        = {Materials Data on KNaW(OF2)2 by Materials Project},

  
  abstractNote = {KNaW(OF2)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded to four equivalent O2- and eight equivalent F1- atoms to form KO4F8 cuboctahedra that share corners with four equivalent KO4F8 cuboctahedra, faces with four equivalent KO4F8 cuboctahedra, faces with four equivalent NaO2F4 octahedra, and faces with four equivalent WO2F4 octahedra. All K–O bond lengths are 3.09 Å. All K–F bond lengths are 2.93 Å. Na1+ is bonded to two O2- and four equivalent F1- atoms to form NaO2F4 octahedra that share corners with six equivalent WO2F4 octahedra and faces with four equivalent KO4F8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are one shorter (2.27 Å) and one longer (2.45 Å) Na–O bond lengths. All Na–F bond lengths are 2.41 Å. W6+ is bonded to two O2- and four equivalent F1- atoms to form WO2F4 octahedra that share corners with six equivalent NaO2F4 octahedra and faces with four equivalent KO4F8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There is one shorter (1.80 Å) and one longer (1.87 Å) W–O bond length. All W–F bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Na1+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one W6+ atom. F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Na1+, and one W6+ atom.},

  doi          = {10.17188/1685309},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1685309

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