Materials Data on CdFeS2 by Materials Project

doi:10.17188/1729448

Title: Materials Data on CdFeS2 by Materials Project

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Abstract

FeCdS2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS4 tetrahedra and corners with six equivalent CdS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.40 Å) Fe–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent FeS4 tetrahedra and corners with six equivalent CdS4 tetrahedra. There are three shorter (2.53 Å) and one longer (2.57 Å) Cd–S bond lengths. There are two 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 one Fe2+ and three equivalent Cd2+ atoms to form corner-sharing SCd3Fe tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1226715

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; CdFeS2; Cd-Fe-S

OSTI Identifier:: 1729448

DOI:: https://doi.org/10.17188/1729448

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                    The Materials Project. Materials Data on CdFeS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729448.

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                    The Materials Project. Materials Data on CdFeS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729448

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                    The Materials Project. 2020.  
"Materials Data on CdFeS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729448.  https://www.osti.gov/servlets/purl/1729448. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1729448,

  title        = {Materials Data on CdFeS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeCdS2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS4 tetrahedra and corners with six equivalent CdS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.40 Å) Fe–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent FeS4 tetrahedra and corners with six equivalent CdS4 tetrahedra. There are three shorter (2.53 Å) and one longer (2.57 Å) Cd–S bond lengths. There are two 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 one Fe2+ and three equivalent Cd2+ atoms to form corner-sharing SCd3Fe tetrahedra.},

  doi          = {10.17188/1729448},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1729448

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