ZrF4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to two equivalent F(3), two equivalent F(4), two equivalent F(6), and two equivalent F(7) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(6), one F(7), and two equivalent F(5) atoms. There are seven inequivalent F sites. In the first F site, F(7) is bonded in a bent 150 degrees geometry to one Zr(1) and one Zr(2) atom. In the second F site, F(1) is bonded in a linear geometry to two equivalent Zr(2) atoms. In the third F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Zr(2) atoms. In the fourth F site, F(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one Zr(2) atom. In the fifth F site, F(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one Zr(2) atom. In the sixth F site, F(5) is bonded in a bent 150 degrees geometry to two equivalent Zr(2) atoms. In the seventh F site, F(6) is bonded in a linear geometry to one Zr(1) and one Zr(2) atom.
ZrF4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to two equivalent F(3), two equivalent F(4), two equivalent F(6), and two equivalent F(7) atoms. Both Zr(1)-F(3) bond lengths are 2.18 Å. Both Zr(1)-F(4) bond lengths are 2.10 Å. Both Zr(1)-F(6) bond lengths are 2.08 Å. Both Zr(1)-F(7) bond lengths are 2.10 Å. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(6), one F(7), and two equivalent F(5) atoms. The Zr(2)-F(1) bond length is 2.08 Å. The Zr(2)-F(2) bond length is 2.14 Å. The Zr(2)-F(3) bond length is 2.11 Å. The Zr(2)-F(4) bond length is 2.14 Å. The Zr(2)-F(6) bond length is 2.10 Å. The Zr(2)-F(7) bond length is 2.12 Å. There is one shorter (2.06 Å) and one longer (2.11 Å) Zr(2)-F(5) bond length. There are seven inequivalent F sites. In the first F site, F(7) is bonded in a bent 150 degrees geometry to one Zr(1) and one Zr(2) atom. In the second F site, F(1) is bonded in a linear geometry to two equivalent Zr(2) atoms. In the third F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Zr(2) atoms. In the fourth F site, F(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one Zr(2) atom. In the fifth F site, F(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one Zr(2) atom. In the sixth F site, F(5) is bonded in a bent 150 degrees geometry to two equivalent Zr(2) atoms. In the seventh F site, F(6) is bonded in a linear geometry to one Zr(1) and one Zr(2) atom.