Zr3CoF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted square co-planar geometry to two equivalent Co(1), two equivalent F(2), and two equivalent F(3) atoms. In the second Zr site, Zr(2) is bonded in a distorted square co-planar geometry to two equivalent Co(1), two equivalent F(1), and two equivalent F(2) atoms. In the third Zr site, Zr(3) is bonded in a distorted square co-planar geometry to two equivalent Co(1), two equivalent F(1), and two equivalent F(3) atoms. Co(1) is bonded to two equivalent Zr(1), two equivalent Zr(2), and two equivalent Zr(3) atoms to form corner-sharing CoZr6 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 water-like geometry to one Zr(2) and one Zr(3) atom. In the second F site, F(2) is bonded in a water-like geometry to one Zr(1) and one Zr(2) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Zr(1) and one Zr(3) atom.
Zr3CoF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted square co-planar geometry to two equivalent Co(1), two equivalent F(2), and two equivalent F(3) atoms. Both Zr(1)-Co(1) bond lengths are 2.74 Å. Both Zr(1)-F(2) bond lengths are 2.13 Å. Both Zr(1)-F(3) bond lengths are 2.10 Å. In the second Zr site, Zr(2) is bonded in a distorted square co-planar geometry to two equivalent Co(1), two equivalent F(1), and two equivalent F(2) atoms. Both Zr(2)-Co(1) bond lengths are 2.66 Å. Both Zr(2)-F(1) bond lengths are 2.13 Å. Both Zr(2)-F(2) bond lengths are 2.12 Å. In the third Zr site, Zr(3) is bonded in a distorted square co-planar geometry to two equivalent Co(1), two equivalent F(1), and two equivalent F(3) atoms. Both Zr(3)-Co(1) bond lengths are 2.62 Å. Both Zr(3)-F(1) bond lengths are 2.12 Å. Both Zr(3)-F(3) bond lengths are 2.14 Å. Co(1) is bonded to two equivalent Zr(1), two equivalent Zr(2), and two equivalent Zr(3) atoms to form corner-sharing CoZr6 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 water-like geometry to one Zr(2) and one Zr(3) atom. In the second F site, F(2) is bonded in a water-like geometry to one Zr(1) and one Zr(2) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Zr(1) and one Zr(3) atom.