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DOE OSTI2020

Materials Data on Ca(CrS2)2 by Materials Project

Ca(CrS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ca–S bond lengths are 2.64 Å. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent CrS6 octahedra. All Cr–S bond lengths are 2.45 Å. S2- is bonded to one Ca2+ and three equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing SCaCr3 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca(CrS2)2 by Materials Project

Ca(CrS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. All Ca–S bond lengths are 2.65 Å. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent CrS6 octahedra. There are four shorter (2.45 Å) and two longer (2.46 Å) Cr–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing SCaCr3 tetrahedra.

36 MATERIALS SCIENCE↗