Materials Data on K3(FeSe2)2 by Materials Project

doi:10.17188/1674602

Title: Materials Data on K3(FeSe2)2 by Materials Project

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Abstract

K3(FeSe2)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.23–3.58 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.24–3.76 Å. In the third 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 3.23–3.98 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.33–2.45 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.33–2.44 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five K1+ and one Fe+2.50+ atom. In the second Se2- site, Se2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1194738

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; K3(FeSe2)2; Fe-K-Se

OSTI Identifier:: 1674602

DOI:: https://doi.org/10.17188/1674602

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                    The Materials Project. Materials Data on K3(FeSe2)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1674602.

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                    The Materials Project. Materials Data on K3(FeSe2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674602

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                    The Materials Project. 2019.  
"Materials Data on K3(FeSe2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674602.  https://www.osti.gov/servlets/purl/1674602. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1674602,

  title        = {Materials Data on K3(FeSe2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3(FeSe2)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.23–3.58 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.24–3.76 Å. In the third 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 3.23–3.98 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.33–2.45 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.33–2.44 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five K1+ and one Fe+2.50+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three K1+ and three Fe+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five K1+ and three Fe+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to five K1+ and one Fe+2.50+ atom.},

  doi          = {10.17188/1674602},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1674602

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