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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RhS2 by Materials Project

RhS2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Rh4+ is bonded to six equivalent S2- atoms to form RhS6 octahedra that share corners with twelve equivalent RhS6 octahedra and corners with six equivalent SRh3S tetrahedra. The corner-sharing octahedral tilt angles are 65°. All Rh–S bond lengths are 2.43 Å. S2- is bonded to three equivalent Rh4+ and one S2- atom to form distorted SRh3S tetrahedra that share corners with three equivalent RhS6 octahedra and corners with fifteen equivalent SRh3S tetrahedra. The corner-sharing octahedral tilt angles are 76°. The S–S bond length is 2.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCu(RhS2)4 by Materials Project

FeCu(RhS2)4 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent RhS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–S bond lengths are 2.13 Å. Rh3+ is bonded to six S2- atoms to form RhS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six equivalent RhS6 octahedra. There are three shorter (2.37 Å) and three longer (2.41 Å) Rh–S bond lengths. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent RhS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Rh3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRh3 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe3+ and three equivalent Rh3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(RhS2)2 by Materials Project

FeRh2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent RhS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Fe–S bond lengths are 2.30 Å. Rh3+ is bonded to six equivalent S2- atoms to form RhS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent RhS6 octahedra. All Rh–S bond lengths are 2.39 Å. S2- is bonded to one Fe2+ and three equivalent Rh3+ atoms to form a mixture of distorted edge and corner-sharing SFeRh3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(RhS2)2 by Materials Project

CuRh2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rh+3.50+ is bonded to six equivalent S2- atoms to form RhS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent RhS6 octahedra. All Rh–S bond lengths are 2.38 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent RhS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–S bond lengths are 2.30 Å. S2- is bonded to three equivalent Rh+3.50+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRh3 trigonal pyramids.

36 MATERIALS SCIENCE↗