KCuGaF6 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 9-coordinate geometry to one F(2), one F(3), one F(5), two equivalent F(1), two equivalent F(4), and two equivalent F(6) atoms. Cu(1) is bonded to one F(1), one F(3), one F(4), one F(6), and two equivalent F(5) atoms to form distorted CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Ga(1)F6 octahedra, and corners with two equivalent Ga(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-67°. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form GaF6 octahedra that share corners with two equivalent Ga(2)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-58°. In the second Ga site, Ga(2) is bonded to two equivalent F(2), two equivalent F(4), and two equivalent F(6) atoms to form GaF6 octahedra that share corners with two equivalent Ga(1)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-67°. There are six 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 Ga(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one K(1), one Ga(1), and one Ga(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one K(1), one Cu(1), and one Ga(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent K(1), one Cu(1), and one Ga(2) atom. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to one K(1) and two equivalent Cu(1) atoms. In the sixth F site, F(6) is bonded in a 2-coordinate geometry to two equivalent K(1), one Cu(1), and one Ga(2) atom.
KCuGaF6 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 9-coordinate geometry to one F(2), one F(3), one F(5), two equivalent F(1), two equivalent F(4), and two equivalent F(6) atoms. The K(1)-F(2) bond length is 3.00 Å. The K(1)-F(3) bond length is 2.92 Å. The K(1)-F(5) bond length is 2.92 Å. There is one shorter (2.82 Å) and one longer (2.96 Å) K(1)-F(1) bond length. There is one shorter (2.88 Å) and one longer (2.95 Å) K(1)-F(4) bond length. There is one shorter (2.95 Å) and one longer (3.07 Å) K(1)-F(6) bond length. Cu(1) is bonded to one F(1), one F(3), one F(4), one F(6), and two equivalent F(5) atoms to form distorted CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Ga(1)F6 octahedra, and corners with two equivalent Ga(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-67°. The Cu(1)-F(1) bond length is 2.34 Å. The Cu(1)-F(3) bond length is 1.98 Å. The Cu(1)-F(4) bond length is 2.43 Å. The Cu(1)-F(6) bond length is 2.00 Å. Both Cu(1)-F(5) bond lengths are 1.91 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form GaF6 octahedra that share corners with two equivalent Ga(2)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-58°. Both Ga(1)-F(1) bond lengths are 1.88 Å. Both Ga(1)-F(2) bond lengths are 1.95 Å. Both Ga(1)-F(3) bond lengths are 1.94 Å. In the second Ga site, Ga(2) is bonded to two equivalent F(2), two equivalent F(4), and two equivalent F(6) atoms to form GaF6 octahedra that share corners with two equivalent Ga(1)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-67°. Both Ga(2)-F(2) bond lengths are 1.97 Å. Both Ga(2)-F(4) bond lengths are 1.87 Å. Both Ga(2)-F(6) bond lengths are 1.94 Å. There are six 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 Ga(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one K(1), one Ga(1), and one Ga(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one K(1), one Cu(1), and one Ga(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent K(1), one Cu(1), and one Ga(2) atom. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to one K(1) and two equivalent Cu(1) atoms. In the sixth F site, F(6) is bonded in a 2-coordinate geometry to two equivalent K(1), one Cu(1), and one Ga(2) atom.