Materials Data on Cs9Fe2S7 by Materials Project

doi:10.17188/1740965

Title: Materials Data on Cs9Fe2S7 by Materials Project

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Abstract

Cs9Fe2S7 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cs–S bond distances ranging from 3.29–3.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.63 Å) and three longer (3.68 Å) Cs–S bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cs–S bond distances ranging from 3.67–3.84 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. All Cs–S bond lengths are 3.56 Å. In the fifth Cs1+ site, Cs1+ is bonded to six S2- atoms to form distorted CsS6 octahedra that share corners with three equivalent FeS4 tetrahedra. There are three shorter (3.61 Å) and three longer (3.91 Å) Cs–S bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Fe–S bond lengths are 2.26 Å. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1202536

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; Cs9Fe2S7; Cs-Fe-S

OSTI Identifier:: 1740965

DOI:: https://doi.org/10.17188/1740965

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                    The Materials Project. Materials Data on Cs9Fe2S7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740965.

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                    The Materials Project. Materials Data on Cs9Fe2S7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740965

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                    The Materials Project. 2020.  
"Materials Data on Cs9Fe2S7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740965.  https://www.osti.gov/servlets/purl/1740965. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1740965,

  title        = {Materials Data on Cs9Fe2S7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs9Fe2S7 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cs–S bond distances ranging from 3.29–3.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.63 Å) and three longer (3.68 Å) Cs–S bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cs–S bond distances ranging from 3.67–3.84 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. All Cs–S bond lengths are 3.56 Å. In the fifth Cs1+ site, Cs1+ is bonded to six S2- atoms to form distorted CsS6 octahedra that share corners with three equivalent FeS4 tetrahedra. There are three shorter (3.61 Å) and three longer (3.91 Å) Cs–S bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Fe–S bond lengths are 2.26 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent CsS6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are three shorter (2.32 Å) and one longer (2.37 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe+2.50+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Fe+2.50+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe+2.50+ atom.},

  doi          = {10.17188/1740965},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1740965

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