Materials Data on K2(NbSe2)3 by Materials Project

doi:10.17188/1758911

Title: Materials Data on K2(NbSe2)3 by Materials Project

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Abstract

K2(NbSe2)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All K–Se bond lengths are 3.27 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All K–Se bond lengths are 3.27 Å. There are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are two shorter (2.63 Å) and four longer (2.64 Å) Nb–Se bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are a spread of Nb–Se bond distances ranging from 2.62–2.64 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Nb+3.33+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Nb+3.33+ atoms. In the third Se2- site, Se2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixturemore »« less

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1224047

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; K-Nb-Se; K2(NbSe2)3; crystal structure

OSTI Identifier:: 1758911

DOI:: https://doi.org/10.17188/1758911

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                    Materials Data on K2(NbSe2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758911.

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                    Materials Data on K2(NbSe2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1758911

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                    2020.  
"Materials Data on K2(NbSe2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1758911.  https://www.osti.gov/servlets/purl/1758911. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1758911,

  title        = {Materials Data on K2(NbSe2)3 by Materials Project},

  
  abstractNote = {K2(NbSe2)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All K–Se bond lengths are 3.27 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All K–Se bond lengths are 3.27 Å. There are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are two shorter (2.63 Å) and four longer (2.64 Å) Nb–Se bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are a spread of Nb–Se bond distances ranging from 2.62–2.64 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Nb+3.33+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Nb+3.33+ atoms. In the third Se2- site, Se2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted edge and corner-sharing SeK2Nb3 square pyramids. In the fourth Se2- site, Se2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted edge and corner-sharing SeK2Nb3 square pyramids.},

  doi          = {10.17188/1758911},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1758911

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