Materials Data on K3MnH5 by Materials Project

doi:10.17188/1280273

Title: Materials Data on K3MnH5 by Materials Project

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Abstract

K3MnH5 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four H1- atoms. There are two shorter (2.73 Å) and two longer (2.79 Å) K–H bond lengths. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent H1- atoms. Both K–H bond lengths are 2.91 Å. Mn2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mn–H bond lengths are 1.75 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 2-coordinate geometry to one K1+ and one Mn2+ atom. In the second H1- site, H1- is bonded to six K1+ atoms to form corner-sharing HK6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-643245

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; K3MnH5; H-K-Mn

OSTI Identifier:: 1280273

DOI:: https://doi.org/10.17188/1280273

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                    The Materials Project. Materials Data on K3MnH5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280273.

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                    The Materials Project. Materials Data on K3MnH5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280273

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                    The Materials Project. 2020.  
"Materials Data on K3MnH5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280273.  https://www.osti.gov/servlets/purl/1280273. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1280273,

  title        = {Materials Data on K3MnH5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3MnH5 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four H1- atoms. There are two shorter (2.73 Å) and two longer (2.79 Å) K–H bond lengths. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent H1- atoms. Both K–H bond lengths are 2.91 Å. Mn2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mn–H bond lengths are 1.75 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 2-coordinate geometry to one K1+ and one Mn2+ atom. In the second H1- site, H1- is bonded to six K1+ atoms to form corner-sharing HK6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°.},

  doi          = {10.17188/1280273},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1280273

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