MgZr2H12(OF3)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted trigonal bipyramidal geometry to one O(2), one O(3), one F(3), one F(6), and one F(7) atom. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to one F(1), one F(12), one F(4), one F(5), one F(6), one F(7), one F(8), and one F(9) atom. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to one F(10), one F(11), one F(2), one F(3), one F(5), one F(6), one F(7), and one F(8) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(3) and one F(4) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(4) and one F(3) atom. In the third H site, H(3) is bonded in a linear geometry to one O(1) and one F(2) atom. In the fourth H site, H(4) is bonded in a distorted linear geometry to one O(2) and one F(1) atom. In the fifth H site, H(5) is bonded in a linear geometry to one O(4) and one F(4) atom. In the sixth H site, H(6) is bonded in a distorted bent 150 degrees geometry to one O(3) and one F(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(2) atom. In the eighth H site, H(8) is bonded in a distorted linear geometry to one O(1) and one F(1) atom. In the ninth H site, H(9) is bonded in a distorted linear geometry to one O(3) and one F(9) atom. In the tenth H site, H(10) is bonded in a linear geometry to one O(4) and one F(10) atom. In the eleventh H site, H(11) is bonded in a distorted linear geometry to one O(1) and one F(11) atom. In the twelfth H site, H(12) is bonded in a linear geometry to one O(2) and one F(12) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one H(11), one H(3), and one H(8) atom. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to one Mg(1), one H(12), one H(4), and one H(7) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one H(1), one H(6), and one H(9) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one H(10), one H(2), and one H(5) atom. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Zr(1), one H(4), and one H(8) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Zr(2) and one H(3) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mg(1), one Zr(2), and one H(2) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Zr(1), one H(1), and one H(5) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Zr(1) and one Zr(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Zr(1), and one Zr(2) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Mg(1), one Zr(1), and one Zr(2) atom. In the eighth F site, F(8) is bonded in a bent 120 degrees geometry to one Zr(1) and one Zr(2) atom. In the ninth F site, F(9) is bonded in a distorted single-bond geometry to one Zr(1) and one H(9) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one Zr(2) and one H(10) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Zr(2), one H(11), and one H(6) atom. In the twelfth F site, F(12) is bonded in a distorted single-bond geometry to one Zr(1) and one H(12) atom.
MgZr2H12(OF3)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted trigonal bipyramidal geometry to one O(2), one O(3), one F(3), one F(6), and one F(7) atom. The Mg(1)-O(2) bond length is 2.13 Å. The Mg(1)-O(3) bond length is 2.09 Å. The Mg(1)-F(3) bond length is 1.92 Å. The Mg(1)-F(6) bond length is 1.99 Å. The Mg(1)-F(7) bond length is 1.95 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to one F(1), one F(12), one F(4), one F(5), one F(6), one F(7), one F(8), and one F(9) atom. The Zr(1)-F(1) bond length is 2.21 Å. The Zr(1)-F(12) bond length is 2.27 Å. The Zr(1)-F(4) bond length is 2.22 Å. The Zr(1)-F(5) bond length is 2.19 Å. The Zr(1)-F(6) bond length is 2.40 Å. The Zr(1)-F(7) bond length is 2.31 Å. The Zr(1)-F(8) bond length is 2.17 Å. The Zr(1)-F(9) bond length is 2.26 Å. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to one F(10), one F(11), one F(2), one F(3), one F(5), one F(6), one F(7), and one F(8) atom. The Zr(2)-F(10) bond length is 2.17 Å. The Zr(2)-F(11) bond length is 2.27 Å. The Zr(2)-F(2) bond length is 2.23 Å. The Zr(2)-F(3) bond length is 2.30 Å. The Zr(2)-F(5) bond length is 2.21 Å. The Zr(2)-F(6) bond length is 2.32 Å. The Zr(2)-F(7) bond length is 2.30 Å. The Zr(2)-F(8) bond length is 2.23 Å. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(3) and one F(4) atom. The H(1)-O(3) bond length is 1.02 Å. The H(1)-F(4) bond length is 1.57 Å. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(4) and one F(3) atom. The H(2)-O(4) bond length is 1.00 Å. The H(2)-F(3) bond length is 1.57 Å. In the third H site, H(3) is bonded in a linear geometry to one O(1) and one F(2) atom. The H(3)-O(1) bond length is 1.04 Å. The H(3)-F(2) bond length is 1.41 Å. In the fourth H site, H(4) is bonded in a distorted linear geometry to one O(2) and one F(1) atom. The H(4)-O(2) bond length is 1.03 Å. The H(4)-F(1) bond length is 1.52 Å. In the fifth H site, H(5) is bonded in a linear geometry to one O(4) and one F(4) atom. The H(5)-O(4) bond length is 1.02 Å. The H(5)-F(4) bond length is 1.48 Å. In the sixth H site, H(6) is bonded in a distorted bent 150 degrees geometry to one O(3) and one F(11) atom. The H(6)-O(3) bond length is 1.04 Å. The H(6)-F(11) bond length is 1.49 Å. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(2) atom. The H(7)-O(2) bond length is 1.01 Å. In the eighth H site, H(8) is bonded in a distorted linear geometry to one O(1) and one F(1) atom. The H(8)-O(1) bond length is 1.02 Å. The H(8)-F(1) bond length is 1.58 Å. In the ninth H site, H(9) is bonded in a distorted linear geometry to one O(3) and one F(9) atom. The H(9)-O(3) bond length is 1.36 Å. The H(9)-F(9) bond length is 1.05 Å. In the tenth H site, H(10) is bonded in a linear geometry to one O(4) and one F(10) atom. The H(10)-O(4) bond length is 1.07 Å. The H(10)-F(10) bond length is 1.33 Å. In the eleventh H site, H(11) is bonded in a distorted linear geometry to one O(1) and one F(11) atom. The H(11)-O(1) bond length is 1.02 Å. The H(11)-F(11) bond length is 1.54 Å. In the twelfth H site, H(12) is bonded in a linear geometry to one O(2) and one F(12) atom. The H(12)-O(2) bond length is 1.31 Å. The H(12)-F(12) bond length is 1.07 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one H(11), one H(3), and one H(8) atom. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to one Mg(1), one H(12), one H(4), and one H(7) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one H(1), one H(6), and one H(9) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one H(10), one H(2), and one H(5) atom. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Zr(1), one H(4), and one H(8) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Zr(2) and one H(3) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mg(1), one Zr(2), and one H(2) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Zr(1), one H(1), and one H(5) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Zr(1) and one Zr(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Zr(1), and one Zr(2) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Mg(1), one Zr(1), and one Zr(2) atom. In the eighth F site, F(8) is bonded in a bent 120 degrees geometry to one Zr(1) and one Zr(2) atom. In the ninth F site, F(9) is bonded in a distorted single-bond geometry to one Zr(1) and one H(9) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one Zr(2) and one H(10) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Zr(2), one H(11), and one H(6) atom. In the twelfth F site, F(12) is bonded in a distorted single-bond geometry to one Zr(1) and one H(12) atom.