Ca(FeS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. Ca(1) is bonded to four equivalent S(1) atoms to form CaS4 tetrahedra that share corners with twelve equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-65°. Fe(1) is bonded to six equivalent S(1) atoms to form distorted FeS6 octahedra that share corners with six equivalent Ca(1)S4 tetrahedra and edges with six equivalent Fe(1)S6 octahedra. S(1) is bonded to one Ca(1) and three equivalent Fe(1) atoms to form a mixture of corner and edge-sharing SCaFe3 tetrahedra.
Ca(FeS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. Ca(1) is bonded to four equivalent S(1) atoms to form CaS4 tetrahedra that share corners with twelve equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-65°. All Ca(1)-S(1) bond lengths are 2.61 Å. Fe(1) is bonded to six equivalent S(1) atoms to form distorted FeS6 octahedra that share corners with six equivalent Ca(1)S4 tetrahedra and edges with six equivalent Fe(1)S6 octahedra. There are two shorter (2.33 Å) and four longer (2.34 Å) Fe(1)-S(1) bond lengths. S(1) is bonded to one Ca(1) and three equivalent Fe(1) atoms to form a mixture of corner and edge-sharing SCaFe3 tetrahedra.