MgCuF5 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded in a 7-coordinate geometry to one F(3), one F(4), one F(5), two equivalent F(1), and two equivalent F(2) atoms. Cu(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Mg(1) and one Cu(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cu(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Mg(1) and one Cu(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Cu(1) atoms.
MgCuF5 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded in a 7-coordinate geometry to one F(3), one F(4), one F(5), two equivalent F(1), and two equivalent F(2) atoms. The Mg(1)-F(3) bond length is 1.94 Å. The Mg(1)-F(4) bond length is 1.92 Å. The Mg(1)-F(5) bond length is 2.22 Å. There is one shorter (2.02 Å) and one longer (2.43 Å) Mg(1)-F(1) bond length. There is one shorter (2.02 Å) and one longer (2.20 Å) Mg(1)-F(2) bond length. Cu(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Cu(1)-F(1) bond length is 1.91 Å. The Cu(1)-F(2) bond length is 1.89 Å. The Cu(1)-F(3) bond length is 1.84 Å. The Cu(1)-F(4) bond length is 1.85 Å. There is one shorter (1.89 Å) and one longer (1.91 Å) Cu(1)-F(5) bond length. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Mg(1) and one Cu(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cu(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Mg(1) and one Cu(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Cu(1) atoms.