Materials Data on K3NaH4 by Materials Project

doi:10.17188/1695454

Title: Materials Data on K3NaH4 by Materials Project

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Abstract

NaK3H4 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one sodium molecule and one K3H4 framework. In the K3H4 framework, K1+ is bonded to six H1- atoms to form a mixture of edge and corner-sharing KH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–H bond lengths are 2.76 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent K1+ atoms to form corner-sharing HK6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second H1- site, H1- is bonded in a distorted square co-planar geometry to four equivalent K1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1079248

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; K3NaH4; H-K-Na

OSTI Identifier:: 1695454

DOI:: https://doi.org/10.17188/1695454

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                    The Materials Project. Materials Data on K3NaH4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1695454.

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                    The Materials Project. Materials Data on K3NaH4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695454

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                    The Materials Project. 2020.  
"Materials Data on K3NaH4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1695454.  https://www.osti.gov/servlets/purl/1695454. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1695454,

  title        = {Materials Data on K3NaH4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaK3H4 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one sodium molecule and one K3H4 framework. In the K3H4 framework, K1+ is bonded to six H1- atoms to form a mixture of edge and corner-sharing KH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–H bond lengths are 2.76 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent K1+ atoms to form corner-sharing HK6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second H1- site, H1- is bonded in a distorted square co-planar geometry to four equivalent K1+ atoms.},

  doi          = {10.17188/1695454},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1695454

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