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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CdFeS2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3FeS4 by Materials Project

FeCd3S4 is Enargite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight equivalent CdS4 tetrahedra. All Fe–S bond lengths are 2.36 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight CdS4 tetrahedra. There are two shorter (2.56 Å) and two longer (2.57 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to four equivalent S2- atoms to form corner-sharing CdS4 tetrahedra. All Cd–S bond lengths are 2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Fe2+ and two equivalent Cd2+ atoms to form corner-sharing SCd2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdFeS2 by Materials Project

FeCdS2 is Enargite-like structured and crystallizes in the trigonal P3m1 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 (2.54 Å) and one longer (2.55 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.

36 MATERIALS SCIENCE↗