Materials Data on Cs3(FeS2)2 by Materials Project

doi:10.17188/1281493

Title: Materials Data on Cs3(FeS2)2 by Materials Project

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Abstract

Cs3Fe2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.54–4.00 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.42–3.84 Å. Fe+2.50+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.29 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Fe+2.50+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-667308

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; Cs3(FeS2)2; Cs-Fe-S

OSTI Identifier:: 1281493

DOI:: https://doi.org/10.17188/1281493

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                    The Materials Project. Materials Data on Cs3(FeS2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281493.

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                    The Materials Project. Materials Data on Cs3(FeS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281493

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                    The Materials Project. 2020.  
"Materials Data on Cs3(FeS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281493.  https://www.osti.gov/servlets/purl/1281493. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1281493,

  title        = {Materials Data on Cs3(FeS2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3Fe2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.54–4.00 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.42–3.84 Å. Fe+2.50+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.29 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Fe+2.50+ atoms.},

  doi          = {10.17188/1281493},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1281493

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