KCuAlF6 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 10-coordinate geometry to one F(3), one F(4), four equivalent F(1), and four equivalent F(2) atoms. Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra and corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-62°. Al(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form AlF6 octahedra that share corners with two equivalent Al(1)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 29-62°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent K(1), one Cu(1), and one Al(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent K(1), one Cu(1), and one Al(1) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one K(1) and two equivalent Cu(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one K(1) and two equivalent Al(1) atoms.
KCuAlF6 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 10-coordinate geometry to one F(3), one F(4), four equivalent F(1), and four equivalent F(2) atoms. The K(1)-F(3) bond length is 2.87 Å. The K(1)-F(4) bond length is 3.19 Å. There are two shorter (2.89 Å) and two longer (3.08 Å) K(1)-F(1) bond lengths. There are two shorter (2.90 Å) and two longer (2.92 Å) K(1)-F(2) bond lengths. Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra and corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-62°. Both Cu(1)-F(1) bond lengths are 2.13 Å. Both Cu(1)-F(2) bond lengths are 2.20 Å. There is one shorter (1.89 Å) and one longer (1.90 Å) Cu(1)-F(3) bond length. Al(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form AlF6 octahedra that share corners with two equivalent Al(1)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 29-62°. Both Al(1)-F(1) bond lengths are 1.83 Å. Both Al(1)-F(2) bond lengths are 1.81 Å. Both Al(1)-F(4) bond lengths are 1.85 Å. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent K(1), one Cu(1), and one Al(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent K(1), one Cu(1), and one Al(1) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one K(1) and two equivalent Cu(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one K(1) and two equivalent Al(1) atoms.