Materials Data on KLi(WO3)6 by Materials Project

doi:10.17188/1680534

Title: Materials Data on KLi(WO3)6 by Materials Project

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Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Publication Date:: Thu Oct 24 04:00:00 UTC 2019

Other Number(s):: mp-774652

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; K-Li-O-W; KLi(WO3)6; crystal structure

OSTI Identifier:: 1680534

DOI:: https://doi.org/10.17188/1680534

Citation Formats


                    Materials Data on KLi(WO3)6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1680534.

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                    Materials Data on KLi(WO3)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680534

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                    2019.  
"Materials Data on KLi(WO3)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680534.  https://www.osti.gov/servlets/purl/1680534. Pub date:Thu Oct 24 04:00:00 UTC 2019

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@article{osti_1680534,

  title        = {Materials Data on KLi(WO3)6 by Materials Project},

  
  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1680534},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Oct 24 04:00:00 UTC 2019},

  month        = {Thu Oct 24 04:00:00 UTC 2019}

}

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DOI: https://doi.org/10.17188/1680534

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Materials Data on KLi(WO3)6 by Materials Project

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KLi(WO3)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 3.25–3.54 Å. Li1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.69 Å. There are six inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–31°. There are a spread of W–O bond distances ranging from 1.92–1.99more »« less
Materials Data on KLi(WO3)3 by Materials Project

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KLi(WO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 3.25–3.54 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 3.25–3.48 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spreadmore »« less
Materials Data on KLi(WO3)3 by Materials Project

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KLiS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five equivalent S2- atoms. There are four shorter (3.25 Å) and one longer (3.32 Å) K–S bond lengths. Li1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. All Li–S bond lengths are 2.54 Å. S2- is bonded in a 9-coordinate geometry to five equivalent K1+ and four equivalent Li1+ atoms.

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