Materials Data on CdFe3S4 by Materials Project

doi:10.17188/1724868

Title: Materials Data on CdFe3S4 by Materials Project

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Abstract

Fe3CdS4 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent CdS4 tetrahedra and corners with nine FeS4 tetrahedra. There are one shorter (2.29 Å) and three longer (2.35 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form corner-sharing FeS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.34 Å) Fe–S bond lengths. In the third Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent CdS4 tetrahedra and corners with nine FeS4 tetrahedra. There are one shorter (2.31 Å) and three longer (2.32 Å) Fe–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six FeS4 tetrahedra and corners with six equivalent CdS4 tetrahedra. There are three shorter (2.52 Å) and one longer (2.53 Å) Cd–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Fe2+ and onemore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-13

Other Number(s):: mp-1226827

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; CdFe3S4; Cd-Fe-S

OSTI Identifier:: 1724868

DOI:: https://doi.org/10.17188/1724868

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                    The Materials Project. Materials Data on CdFe3S4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1724868.

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                    The Materials Project. Materials Data on CdFe3S4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1724868

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                    The Materials Project. 2019.  
"Materials Data on CdFe3S4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1724868.  https://www.osti.gov/servlets/purl/1724868. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1724868,

  title        = {Materials Data on CdFe3S4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe3CdS4 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent CdS4 tetrahedra and corners with nine FeS4 tetrahedra. There are one shorter (2.29 Å) and three longer (2.35 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form corner-sharing FeS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.34 Å) Fe–S bond lengths. In the third Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent CdS4 tetrahedra and corners with nine FeS4 tetrahedra. There are one shorter (2.31 Å) and three longer (2.32 Å) Fe–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six FeS4 tetrahedra and corners with six equivalent CdS4 tetrahedra. There are three shorter (2.52 Å) and one longer (2.53 Å) Cd–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Fe2+ and one Cd2+ atom to form corner-sharing SCdFe3 tetrahedra. In the second S2- site, S2- is bonded to four Fe2+ atoms to form corner-sharing SFe4 tetrahedra. In the third S2- site, S2- is bonded to four Fe2+ atoms to form corner-sharing SFe4 tetrahedra. In the fourth S2- site, S2- is bonded to one Fe2+ and three equivalent Cd2+ atoms to form corner-sharing SCd3Fe tetrahedra.},

  doi          = {10.17188/1724868},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1724868

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