Cs3InCl6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Cs(2)Cl6 octahedra, and faces with four equivalent In(1)Cl6 octahedra. In the second Cs site, Cs(2) is bonded to six equivalent Cl(1) atoms to form CsCl6 octahedra that share corners with six equivalent In(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. In(1) is bonded to six equivalent Cl(1) atoms to form InCl6 octahedra that share corners with six equivalent Cs(2)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a distorted linear geometry to one Cs(2), four equivalent Cs(1), and one In(1) atom.
Cs3InCl6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Cs(2)Cl6 octahedra, and faces with four equivalent In(1)Cl6 octahedra. All Cs(1)-Cl(1) bond lengths are 4.13 Å. In the second Cs site, Cs(2) is bonded to six equivalent Cl(1) atoms to form CsCl6 octahedra that share corners with six equivalent In(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Cs(2)-Cl(1) bond lengths are 3.27 Å. In(1) is bonded to six equivalent Cl(1) atoms to form InCl6 octahedra that share corners with six equivalent Cs(2)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All In(1)-Cl(1) bond lengths are 2.55 Å. Cl(1) is bonded in a distorted linear geometry to one Cs(2), four equivalent Cs(1), and one In(1) atom.