Cs2KPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent F(2) and eight equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, faces with four equivalent K(1)F6 octahedra, and faces with four equivalent Pd(1)F6 octahedra. K(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form KF6 octahedra that share corners with six equivalent Pd(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Pd(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form PdF6 octahedra that share corners with six equivalent K(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to four equivalent Cs(1), one K(1), and one Pd(1) atom. In the second F site, F(2) is bonded to four equivalent Cs(1), one K(1), and one Pd(1) atom to form a mixture of distorted corner and edge-sharing FCs4KPd octahedra. The corner-sharing octahedral tilt angles range from 0-6°.
Cs2KPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent F(2) and eight equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, faces with four equivalent K(1)F6 octahedra, and faces with four equivalent Pd(1)F6 octahedra. All Cs(1)-F(2) bond lengths are 3.25 Å. All Cs(1)-F(1) bond lengths are 3.34 Å. K(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form KF6 octahedra that share corners with six equivalent Pd(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Both K(1)-F(2) bond lengths are 2.58 Å. All K(1)-F(1) bond lengths are 2.59 Å. Pd(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form PdF6 octahedra that share corners with six equivalent K(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Pd(1)-F(2) bond lengths are 2.23 Å. All Pd(1)-F(1) bond lengths are 2.00 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to four equivalent Cs(1), one K(1), and one Pd(1) atom. In the second F site, F(2) is bonded to four equivalent Cs(1), one K(1), and one Pd(1) atom to form a mixture of distorted corner and edge-sharing FCs4KPd octahedra. The corner-sharing octahedral tilt angles range from 0-6°.