Ba2CuF6 crystallizes in the orthorhombic Cmce space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent F(2), four equivalent F(1), and four equivalent F(3) atoms. Cu(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to four equivalent Ba(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Cu(1) atoms. In the third F site, F(3) is bonded to four equivalent Ba(1) atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.
Ba2CuF6 crystallizes in the orthorhombic Cmce space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent F(2), four equivalent F(1), and four equivalent F(3) atoms. Both Ba(1)-F(2) bond lengths are 2.88 Å. There are two shorter (2.96 Å) and two longer (3.00 Å) Ba(1)-F(1) bond lengths. There are two shorter (2.61 Å) and two longer (2.63 Å) Ba(1)-F(3) bond lengths. Cu(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 25°. Both Cu(1)-F(1) bond lengths are 1.88 Å. There are two shorter (1.94 Å) and two longer (2.31 Å) Cu(1)-F(2) bond lengths. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to four equivalent Ba(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Cu(1) atoms. In the third F site, F(3) is bonded to four equivalent Ba(1) atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.