ZrH6(OF3)2 crystallizes in the monoclinic C2/c space group. Zr(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(1) and one F(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(1) and one F(1) atom. In the third H site, H(3) is bonded in a linear geometry to one O(1) and one F(3) atom. O(1) is bonded in a trigonal non-coplanar geometry to one H(1), one H(2), and one H(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Zr(1), one H(1), and one H(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to two equivalent Zr(1) atoms. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Zr(1) and one H(3) atom.
ZrH6(OF3)2 crystallizes in the monoclinic C2/c space group. Zr(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms. Both Zr(1)-F(1) bond lengths are 2.17 Å. Both Zr(1)-F(3) bond lengths are 2.07 Å. There are two shorter (2.13 Å) and two longer (2.22 Å) Zr(1)-F(2) bond lengths. There are three inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(1) and one F(1) atom. The H(1)-O(1) bond length is 1.02 Å. The H(1)-F(1) bond length is 1.52 Å. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(1) and one F(1) atom. The H(2)-O(1) bond length is 1.01 Å. The H(2)-F(1) bond length is 1.59 Å. In the third H site, H(3) is bonded in a linear geometry to one O(1) and one F(3) atom. The H(3)-O(1) bond length is 1.05 Å. The H(3)-F(3) bond length is 1.41 Å. O(1) is bonded in a trigonal non-coplanar geometry to one H(1), one H(2), and one H(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Zr(1), one H(1), and one H(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to two equivalent Zr(1) atoms. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Zr(1) and one H(3) atom.