Materials Data on Rb3(FeSe2)2 by Materials Project

doi:10.17188/1266335

Title: Materials Data on Rb3(FeSe2)2 by Materials Project

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Abstract

Rb3(FeSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six Se2- atoms to form RbSe6 octahedra that share corners with eight equivalent FeSe4 tetrahedra, edges with two equivalent FeSe4 tetrahedra, and faces with two equivalent RbSe6 octahedra. There are a spread of Rb–Se bond distances ranging from 3.39–3.54 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.39–4.02 Å. Fe+2.50+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent RbSe6 octahedra, an edgeedge with one RbSe6 octahedra, and edges with two equivalent FeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Fe–Se bond distances ranging from 2.40–2.47 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to six Rb1+ and two equivalent Fe+2.50+ atoms. In the third Se2- site, Se2-more »« less

Publication Date:: Sat May 02 04:00:00 UTC 2020

Other Number(s):: mp-541963

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; Fe-Rb-Se; Rb3(FeSe2)2; crystal structure

OSTI Identifier:: 1266335

DOI:: https://doi.org/10.17188/1266335

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                    Materials Data on Rb3(FeSe2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266335.

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                    Materials Data on Rb3(FeSe2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266335

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                    2020.  
"Materials Data on Rb3(FeSe2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266335.  https://www.osti.gov/servlets/purl/1266335. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1266335,

  title        = {Materials Data on Rb3(FeSe2)2 by Materials Project},

  
  abstractNote = {Rb3(FeSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six Se2- atoms to form RbSe6 octahedra that share corners with eight equivalent FeSe4 tetrahedra, edges with two equivalent FeSe4 tetrahedra, and faces with two equivalent RbSe6 octahedra. There are a spread of Rb–Se bond distances ranging from 3.39–3.54 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.39–4.02 Å. Fe+2.50+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent RbSe6 octahedra, an edgeedge with one RbSe6 octahedra, and edges with two equivalent FeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Fe–Se bond distances ranging from 2.40–2.47 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to six Rb1+ and two equivalent Fe+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to five Rb1+ and two equivalent Fe+2.50+ atoms.},

  doi          = {10.17188/1266335},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 04:00:00 UTC 2020},

  month        = {Sat May 02 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1266335

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