Materials Data on K3NbSe4 by Materials Project

doi:10.17188/1192432

Title: Materials Data on K3NbSe4 by Materials Project

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Abstract

K3NbSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.93 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.74 Å. Nb5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.42 Å) and one longer (2.43 Å) Nb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five K1+ and one Nb5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to six K1+ and one Nb5+ atom. In the third Se2- site, Se2- is bonded to five K1+ and one Nb5+ atom to form edge-sharing SeK5Nb octahedra.

Authors:: The Materials Project

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

Other Number(s):: mp-17283

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; K3NbSe4; K-Nb-Se

OSTI Identifier:: 1192432

DOI:: https://doi.org/10.17188/1192432

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                    The Materials Project. Materials Data on K3NbSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192432.

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                    The Materials Project. Materials Data on K3NbSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192432

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                    The Materials Project. 2020.  
"Materials Data on K3NbSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192432.  https://www.osti.gov/servlets/purl/1192432. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1192432,

  title        = {Materials Data on K3NbSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3NbSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.93 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.74 Å. Nb5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.42 Å) and one longer (2.43 Å) Nb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five K1+ and one Nb5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to six K1+ and one Nb5+ atom. In the third Se2- site, Se2- is bonded to five K1+ and one Nb5+ atom to form edge-sharing SeK5Nb octahedra.},

  doi          = {10.17188/1192432},

  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/10.17188/1192432

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