Materials Data on KSiH3 by Materials Project

doi:10.17188/1202767

Title: Materials Data on KSiH3 by Materials Project

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Abstract

KSiH3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to one Si4- and nine H1+ atoms. The K–Si bond length is 3.62 Å. There are a spread of K–H bond distances ranging from 2.80–2.96 Å. Si4- is bonded in a 3-coordinate geometry to one K1+ and three H1+ atoms. There is one shorter (1.54 Å) and two longer (1.56 Å) Si–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded to three equivalent K1+ and one Si4- atom to form a mixture of distorted edge and corner-sharing HK3Si tetrahedra. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to three equivalent K1+ and one Si4- atom.

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-28695

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; KSiH3; H-K-Si

OSTI Identifier:: 1202767

DOI:: https://doi.org/10.17188/1202767

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                    The Materials Project. Materials Data on KSiH3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202767.

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                    The Materials Project. Materials Data on KSiH3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202767

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                    The Materials Project. 2020.  
"Materials Data on KSiH3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202767.  https://www.osti.gov/servlets/purl/1202767. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1202767,

  title        = {Materials Data on KSiH3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KSiH3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to one Si4- and nine H1+ atoms. The K–Si bond length is 3.62 Å. There are a spread of K–H bond distances ranging from 2.80–2.96 Å. Si4- is bonded in a 3-coordinate geometry to one K1+ and three H1+ atoms. There is one shorter (1.54 Å) and two longer (1.56 Å) Si–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded to three equivalent K1+ and one Si4- atom to form a mixture of distorted edge and corner-sharing HK3Si tetrahedra. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to three equivalent K1+ and one Si4- atom.},

  doi          = {10.17188/1202767},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1202767

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