Materials Data on CsFeS2 by Materials Project

doi:10.17188/1262658

Title: Materials Data on CsFeS2 by Materials Project

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Abstract

CsFeS2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.87 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.19 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded to four equivalent Cs1+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing SCs4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 12–79°.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-505632

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; CsFeS2; Cs-Fe-S

OSTI Identifier:: 1262658

DOI:: https://doi.org/10.17188/1262658

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                    The Materials Project. Materials Data on CsFeS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262658.

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                    The Materials Project. Materials Data on CsFeS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262658

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                    The Materials Project. 2020.  
"Materials Data on CsFeS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262658.  https://www.osti.gov/servlets/purl/1262658. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1262658,

  title        = {Materials Data on CsFeS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsFeS2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.87 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.19 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded to four equivalent Cs1+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing SCs4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 12–79°.},

  doi          = {10.17188/1262658},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1262658

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