MgZr2H12(OF3)4 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a rectangular see-saw-like geometry to two equivalent F(5) and two equivalent F(6) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(3), two equivalent F(4), and two equivalent F(6) atoms. There are six inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(2) and one F(1) atom. In the second H site, H(2) is bonded in a linear geometry to one O(1) and one F(2) atom. In the third H site, H(3) is bonded in a distorted linear geometry to one O(1) and one F(1) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(2) and one F(2) atom. In the fifth H site, H(5) is bonded in a distorted linear geometry to one O(2) and one F(5) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to one O(1) and one F(6) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one H(2), one H(3), and one H(6) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one H(1), one H(4), and one H(5) atom. There are six 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(3) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Zr(2), one H(2), and one H(4) atom. In the third F site, F(3) is bonded in a water-like geometry to one Zr(1) and one Zr(2) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Zr(1) and one Zr(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one Zr(1), and one H(5) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Mg(1), one Zr(2), and one H(6) atom.
MgZr2H12(OF3)4 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a rectangular see-saw-like geometry to two equivalent F(5) and two equivalent F(6) atoms. Both Mg(1)-F(5) bond lengths are 1.94 Å. Both Mg(1)-F(6) bond lengths are 1.91 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms. Both Zr(1)-F(1) bond lengths are 2.28 Å. Both Zr(1)-F(3) bond lengths are 2.20 Å. Both Zr(1)-F(4) bond lengths are 2.23 Å. Both Zr(1)-F(5) bond lengths are 2.30 Å. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(3), two equivalent F(4), and two equivalent F(6) atoms. Both Zr(2)-F(2) bond lengths are 2.30 Å. Both Zr(2)-F(3) bond lengths are 2.20 Å. Both Zr(2)-F(4) bond lengths are 2.24 Å. Both Zr(2)-F(6) bond lengths are 2.26 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(2) and one F(1) atom. The H(1)-O(2) bond length is 1.03 Å. The H(1)-F(1) bond length is 1.48 Å. In the second H site, H(2) is bonded in a linear geometry to one O(1) and one F(2) atom. The H(2)-O(1) bond length is 1.04 Å. The H(2)-F(2) bond length is 1.42 Å. In the third H site, H(3) is bonded in a distorted linear geometry to one O(1) and one F(1) atom. The H(3)-O(1) bond length is 1.02 Å. The H(3)-F(1) bond length is 1.51 Å. In the fourth H site, H(4) is bonded in a linear geometry to one O(2) and one F(2) atom. The H(4)-O(2) bond length is 1.03 Å. The H(4)-F(2) bond length is 1.46 Å. In the fifth H site, H(5) is bonded in a distorted linear geometry to one O(2) and one F(5) atom. The H(5)-O(2) bond length is 1.02 Å. The H(5)-F(5) bond length is 1.51 Å. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to one O(1) and one F(6) atom. The H(6)-O(1) bond length is 1.01 Å. The H(6)-F(6) bond length is 1.58 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one H(2), one H(3), and one H(6) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one H(1), one H(4), and one H(5) atom. There are six 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(3) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Zr(2), one H(2), and one H(4) atom. In the third F site, F(3) is bonded in a water-like geometry to one Zr(1) and one Zr(2) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Zr(1) and one Zr(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one Zr(1), and one H(5) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Mg(1), one Zr(2), and one H(6) atom.