CsSbSI2 crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded in a body-centered cubic geometry to eight equivalent I(1) atoms. Sb(1) is bonded to two equivalent S(1) and four equivalent I(1) atoms to form corner-sharing SbS2I4 octahedra. The corner-sharing octahedra are not tilted. S(1) is bonded in a linear geometry to two equivalent Sb(1) atoms. I(1) is bonded to four equivalent Cs(1) and two equivalent Sb(1) atoms to form a mixture of corner, face, and edge-sharing ICs4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°.
CsSbSI2 crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded in a body-centered cubic geometry to eight equivalent I(1) atoms. All Cs(1)-I(1) bond lengths are 4.06 Å. Sb(1) is bonded to two equivalent S(1) and four equivalent I(1) atoms to form corner-sharing SbS2I4 octahedra. The corner-sharing octahedra are not tilted. Both Sb(1)-S(1) bond lengths are 2.54 Å. All Sb(1)-I(1) bond lengths are 3.16 Å. S(1) is bonded in a linear geometry to two equivalent Sb(1) atoms. I(1) is bonded to four equivalent Cs(1) and two equivalent Sb(1) atoms to form a mixture of corner, face, and edge-sharing ICs4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°.