Materials Data on Rb3(FeS2)2 by Materials Project

doi:10.17188/1265114

Title: Materials Data on Rb3(FeS2)2 by Materials Project

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Abstract

Rb3Fe2S4 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 in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.27–3.94 Å. In the second Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 octahedra that share corners with eight equivalent FeS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and faces with two equivalent RbS6 octahedra. There are a spread of Rb–S bond distances ranging from 3.25–3.46 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent RbS6 octahedra, an edgeedge with one RbS6 octahedra, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–64°. There are a spread of Fe–S bond distances ranging from 2.26–2.32 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Rb1+ and two equivalent Fe+2.50+ atoms. In the third S2- site,more »« less

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-541448

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-S; Rb3(FeS2)2; crystal structure

OSTI Identifier:: 1265114

DOI:: https://doi.org/10.17188/1265114

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                    Materials Data on Rb3(FeS2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1265114.

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                    Materials Data on Rb3(FeS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1265114

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                    2020.  
"Materials Data on Rb3(FeS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1265114.  https://www.osti.gov/servlets/purl/1265114. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1265114,

  title        = {Materials Data on Rb3(FeS2)2 by Materials Project},

  
  abstractNote = {Rb3Fe2S4 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 in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.27–3.94 Å. In the second Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 octahedra that share corners with eight equivalent FeS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and faces with two equivalent RbS6 octahedra. There are a spread of Rb–S bond distances ranging from 3.25–3.46 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent RbS6 octahedra, an edgeedge with one RbS6 octahedra, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–64°. There are a spread of Fe–S bond distances ranging from 2.26–2.32 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Rb1+ and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Rb1+ and two equivalent Fe+2.50+ atoms.},

  doi          = {10.17188/1265114},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1265114

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