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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cr2CuS4 by Materials Project

CuCr2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent CrS6 octahedra. All Cr–S bond lengths are 2.39 Å. Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–S bond lengths are 2.27 Å. S2- is bonded to three equivalent Cr3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing SCr3Cu trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCuS2 by Materials Project

CuCrS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form distorted edge-sharing CrS6 pentagonal pyramids. There are three shorter (2.33 Å) and three longer (2.39 Å) Cr–S bond lengths. Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.35 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCuS2 by Materials Project

CuCrS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with nine equivalent CuS4 trigonal pyramids, edges with six equivalent CrS6 octahedra, and a faceface with one CuS4 trigonal pyramid. There are three shorter (2.37 Å) and three longer (2.50 Å) Cr–S bond lengths. Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with nine equivalent CrS6 octahedra, corners with six equivalent CuS4 trigonal pyramids, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are one shorter (2.21 Å) and three longer (2.38 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Cu1+ atoms. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Cu1+ atom to form distorted corner-sharing SCr3Cu trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2CuS4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCuS4 by Materials Project

CrCuS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr6+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four equivalent CrS6 octahedra, corners with eight equivalent CuS6 octahedra, and corners with two equivalent SCrCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are four shorter (2.38 Å) and two longer (2.40 Å) Cr–S bond lengths. Cu2+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with four equivalent CuS6 octahedra, corners with eight equivalent CrS6 octahedra, and corners with four equivalent SCrCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 65–68°. There are a spread of Cu–S bond distances ranging from 2.44–2.51 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cr6+, two equivalent Cu2+, and one S2- atom to form distorted SCrCu2S tetrahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent CuS6 octahedra, and corners with seven equivalent SCrCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 72–77°. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cr6+, one Cu2+, and one S2- atom. The S–S bond length is 2.19 Å.

36 MATERIALS SCIENCE↗