Ba2NiF6 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent F(1), four equivalent F(2), and four equivalent F(3) atoms. Ni(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Ni(1) atom. In the second F site, F(2) is bonded in a linear geometry to four equivalent Ba(1) and two equivalent Ni(1) atoms. In the third F site, F(3) is bonded to four equivalent Ba(1) atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra.
Ba2NiF6 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent F(1), four equivalent F(2), and four equivalent F(3) atoms. All Ba(1)-F(1) bond lengths are 2.97 Å. All Ba(1)-F(2) bond lengths are 3.24 Å. All Ba(1)-F(3) bond lengths are 2.63 Å. Ni(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedra are not tilted. Both Ni(1)-F(1) bond lengths are 1.96 Å. All Ni(1)-F(2) bond lengths are 2.07 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Ni(1) atom. In the second F site, F(2) is bonded in a linear geometry to four equivalent Ba(1) and two equivalent Ni(1) atoms. In the third F site, F(3) is bonded to four equivalent Ba(1) atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra.