KCuF3 is (Cubic) Perovskite structured and crystallizes in the tetragonal I4/mcm space group. K(1) is bonded to four equivalent F(2) and eight equivalent F(1) atoms to form KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra, faces with six equivalent K(1)F12 cuboctahedra, and faces with eight equivalent Cu(1)F6 octahedra. Cu(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CuF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra and faces with eight equivalent K(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 to four equivalent K(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge, corner, and face-sharing FK4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the second F site, F(2) is bonded in a distorted linear geometry to four equivalent K(1) and two equivalent Cu(1) atoms.
KCuF3 is (Cubic) Perovskite structured and crystallizes in the tetragonal I4/mcm space group. K(1) is bonded to four equivalent F(2) and eight equivalent F(1) atoms to form KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra, faces with six equivalent K(1)F12 cuboctahedra, and faces with eight equivalent Cu(1)F6 octahedra. All K(1)-F(2) bond lengths are 2.90 Å. All K(1)-F(1) bond lengths are 2.85 Å. Cu(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CuF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Cu(1)-F(2) bond lengths are 1.96 Å. There are two shorter (1.88 Å) and two longer (2.22 Å) Cu(1)-F(1) bond lengths. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent K(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge, corner, and face-sharing FK4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the second F site, F(2) is bonded in a distorted linear geometry to four equivalent K(1) and two equivalent Cu(1) atoms.