Cs2CuInCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. 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 Cu(1)Cl6 octahedra, and faces with four equivalent In(1)Cl6 octahedra. Cu(1) is bonded to six equivalent Cl(1) atoms to form CuCl6 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 Cu(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded to four equivalent Cs(1), one Cu(1), and one In(1) atom to form a mixture of distorted edge, face, and corner-sharing ClCs4InCu octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
Cs2CuInCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. 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 Cu(1)Cl6 octahedra, and faces with four equivalent In(1)Cl6 octahedra. All Cs(1)-Cl(1) bond lengths are 3.66 Å. Cu(1) is bonded to six equivalent Cl(1) atoms to form CuCl6 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 Cu(1)-Cl(1) bond lengths are 2.57 Å. In(1) is bonded to six equivalent Cl(1) atoms to form InCl6 octahedra that share corners with six equivalent Cu(1)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 2.60 Å. Cl(1) is bonded to four equivalent Cs(1), one Cu(1), and one In(1) atom to form a mixture of distorted edge, face, and corner-sharing ClCs4InCu octahedra. The corner-sharing octahedral tilt angles range from 0-60°.