CaSm2S4 crystallizes in the tetragonal I-42d space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. Sm(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. S(1) is bonded to two equivalent Ca(1) and four equivalent Sm(1) atoms to form a mixture of distorted face, corner, and edge-sharing SCa2Sm4 octahedra. The corner-sharing octahedral tilt angles range from 17-50°.
CaSm2S4 crystallizes in the tetragonal I-42d space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. There are four shorter (2.83 Å) and four longer (3.09 Å) Ca(1)-S(1) bond lengths. Sm(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. There are a spread of Sm(1)-S(1) bond distances ranging from 2.82-3.07 Å. S(1) is bonded to two equivalent Ca(1) and four equivalent Sm(1) atoms to form a mixture of distorted face, corner, and edge-sharing SCa2Sm4 octahedra. The corner-sharing octahedral tilt angles range from 17-50°.