Materials Data on KBa(Fe2Se3)2 by Materials Project

doi:10.17188/1732336

Title: Materials Data on KBa(Fe2Se3)2 by Materials Project

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Abstract

KBa(Fe2Se3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.43–3.94 Å. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.43–3.98 Å. There are two inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.46 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.37–2.45 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Fe+2.25+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Fe+2.25+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to onemore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1223659

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; Ba-Fe-K-Se; KBa(Fe2Se3)2; crystal structure

OSTI Identifier:: 1732336

DOI:: https://doi.org/10.17188/1732336

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                    Materials Data on KBa(Fe2Se3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732336.

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                    Materials Data on KBa(Fe2Se3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732336

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                    2020.  
"Materials Data on KBa(Fe2Se3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732336.  https://www.osti.gov/servlets/purl/1732336. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1732336,

  title        = {Materials Data on KBa(Fe2Se3)2 by Materials Project},

  
  abstractNote = {KBa(Fe2Se3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.43–3.94 Å. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.43–3.98 Å. There are two inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.46 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.37–2.45 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Fe+2.25+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Fe+2.25+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, two equivalent Ba2+, and two equivalent Fe+2.25+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Ba2+, and two equivalent Fe+2.25+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four Fe+2.25+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Fe+2.25+ atoms.},

  doi          = {10.17188/1732336},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1732336

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