Materials Data on KH3 by Materials Project

doi:10.17188/1715142

Title: Materials Data on KH3 by Materials Project

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Abstract

KH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to twelve H+0.33- atoms. There are eight shorter (2.61 Å) and four longer (2.93 Å) K–H bond lengths. There are two inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded to four equivalent K1+ atoms to form a mixture of corner and edge-sharing HK4 tetrahedra. In the second H+0.33- site, H+0.33- is bonded in a square co-planar geometry to four equivalent K1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1184938

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; KH3; H-K

OSTI Identifier:: 1715142

DOI:: https://doi.org/10.17188/1715142

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                    The Materials Project. Materials Data on KH3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1715142.

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                    The Materials Project. Materials Data on KH3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1715142

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                    The Materials Project. 2020.  
"Materials Data on KH3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1715142.  https://www.osti.gov/servlets/purl/1715142. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1715142,

  title        = {Materials Data on KH3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to twelve H+0.33- atoms. There are eight shorter (2.61 Å) and four longer (2.93 Å) K–H bond lengths. There are two inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded to four equivalent K1+ atoms to form a mixture of corner and edge-sharing HK4 tetrahedra. In the second H+0.33- site, H+0.33- is bonded in a square co-planar geometry to four equivalent K1+ atoms.},

  doi          = {10.17188/1715142},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1715142

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