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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr2CuS4 by Materials Project

CuZr2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr+3.50+ is bonded to six equivalent S2- atoms to form ZrS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent ZrS6 octahedra. All Zr–S bond lengths are 2.60 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent ZrS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–S bond lengths are 2.29 Å. S2- is bonded in a rectangular see-saw-like geometry to three equivalent Zr+3.50+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4CuS8 by Materials Project

Zr4CuS8 is beta indium sulfide-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr+3.75+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six equivalent ZrS6 octahedra. There are three shorter (2.56 Å) and three longer (2.62 Å) Zr–S bond lengths. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent ZrS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Cu–S bond lengths are 2.32 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Zr+3.75+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Zr+3.75+ atoms.

36 MATERIALS SCIENCE↗