MgZr2H8(S2O9)3H2O crystallizes in the triclinic P1 space group. The structure consists of one water molecule inside a MgZr2H8(S2O9)3 framework. In the MgZr2H8(S2O9)3 framework, Mg(1) is bonded to one O(14), one O(26), one O(4), and one O(6) atom to form MgO4 tetrahedra that share  a cornercorner with one S(4)O4 tetrahedra and corners with two equivalent S(2)O4 tetrahedra. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(11), one O(15), one O(17), one O(19), one O(23), and one O(7) atom to form ZrO7 pentagonal bipyramids that share  a cornercorner with one S(6)O4 tetrahedra, corners with two equivalent S(3)O4 tetrahedra, corners with two equivalent S(5)O4 tetrahedra, and  an edgeedge with one S(1)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to one O(12), one O(16), one O(18), one O(2), one O(20), one O(24), and one O(8) atom to form ZrO7 pentagonal bipyramids that share  a cornercorner with one S(5)O4 tetrahedra, corners with two equivalent S(4)O4 tetrahedra, corners with two equivalent S(6)O4 tetrahedra, and  an edgeedge with one S(2)O4 tetrahedra. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(27) and one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(28) atom. In the third H site, H(3) is bonded in a linear geometry to one O(27) and one O(9) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(10) and one O(28) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(27) atom. In the sixth H site, H(6) is bonded in a linear geometry to one O(13) and one O(28) atom. In the seventh H site, H(8) is bonded in a distorted single-bond geometry to one O(21) and one O(26) atom. In the eighth H site, H(10) is bonded in a distorted single-bond geometry to one O(22) and one O(26) atom. There are six inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form SO4 tetrahedra that share  an edgeedge with one Zr(1)O7 pentagonal bipyramid. In the second S site, S(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra and  an edgeedge with one Zr(2)O7 pentagonal bipyramid. In the third S site, S(3) is bonded to one O(11), one O(13), one O(15), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Zr(1)O7 pentagonal bipyramids. In the fourth S site, S(4) is bonded to one O(10), one O(12), one O(14), and one O(16) atom to form SO4 tetrahedra that share corners with two equivalent Zr(2)O7 pentagonal bipyramids and  a cornercorner with one Mg(1)O4 tetrahedra. In the fifth S site, S(5) is bonded to one O(17), one O(20), one O(21), and one O(23) atom to form SO4 tetrahedra that share  a cornercorner with one Zr(2)O7 pentagonal bipyramid and corners with two equivalent Zr(1)O7 pentagonal bipyramids. In the sixth S site, S(6) is bonded to one O(18), one O(19), one O(22), and one O(24) atom to form SO4 tetrahedra that share  a cornercorner with one Zr(1)O7 pentagonal bipyramid and corners with two equivalent Zr(2)O7 pentagonal bipyramids. There are twenty-seven inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Zr(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Zr(2) and one S(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one H(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mg(1) and one S(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one S(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(2) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Zr(1) and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Zr(2) and one S(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one H(3) and one S(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one H(4) and one S(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Zr(2) and one S(4) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one H(6) and one S(3) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(4) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one Zr(1) and one S(3) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to one Zr(2) and one S(4) atom. In the seventeenth O site, O(17) is bonded in a linear geometry to one Zr(1) and one S(5) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Zr(2) and one S(6) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(6) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Zr(2) and one S(5) atom. In the twenty-first O site, O(21) is bonded in a distorted water-like geometry to one H(8) and one S(5) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one H(10) and one S(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(5) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Zr(2) and one S(6) atom. In the twenty-fifth O site, O(26) is bonded in a distorted trigonal planar geometry to one Mg(1), one H(10), and one H(8) atom. In the twenty-sixth O site, O(27) is bonded in a trigonal non-coplanar geometry to one H(1), one H(3), and one H(5) atom. In the twenty-seventh O site, O(28) is bonded in a trigonal non-coplanar geometry to one H(2), one H(4), and one H(6) atom.
MgZr2H8(S2O9)3H2O crystallizes in the triclinic P1 space group. The structure consists of one water molecule inside a MgZr2H8(S2O9)3 framework. In the MgZr2H8(S2O9)3 framework, Mg(1) is bonded to one O(14), one O(26), one O(4), and one O(6) atom to form MgO4 tetrahedra that share  a cornercorner with one S(4)O4 tetrahedra and corners with two equivalent S(2)O4 tetrahedra. The Mg(1)-O(14) bond length is 1.98 Å. The Mg(1)-O(26) bond length is 1.95 Å. The Mg(1)-O(4) bond length is 2.03 Å. The Mg(1)-O(6) bond length is 1.97 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(11), one O(15), one O(17), one O(19), one O(23), and one O(7) atom to form ZrO7 pentagonal bipyramids that share  a cornercorner with one S(6)O4 tetrahedra, corners with two equivalent S(3)O4 tetrahedra, corners with two equivalent S(5)O4 tetrahedra, and  an edgeedge with one S(1)O4 tetrahedra. The Zr(1)-O(1) bond length is 2.17 Å. The Zr(1)-O(11) bond length is 2.20 Å. The Zr(1)-O(15) bond length is 2.07 Å. The Zr(1)-O(17) bond length is 2.12 Å. The Zr(1)-O(19) bond length is 2.25 Å. The Zr(1)-O(23) bond length is 2.23 Å. The Zr(1)-O(7) bond length is 2.17 Å. In the second Zr site, Zr(2) is bonded to one O(12), one O(16), one O(18), one O(2), one O(20), one O(24), and one O(8) atom to form ZrO7 pentagonal bipyramids that share  a cornercorner with one S(5)O4 tetrahedra, corners with two equivalent S(4)O4 tetrahedra, corners with two equivalent S(6)O4 tetrahedra, and  an edgeedge with one S(2)O4 tetrahedra. The Zr(2)-O(12) bond length is 2.22 Å. The Zr(2)-O(16) bond length is 2.14 Å. The Zr(2)-O(18) bond length is 2.05 Å. The Zr(2)-O(2) bond length is 2.36 Å. The Zr(2)-O(20) bond length is 2.12 Å. The Zr(2)-O(24) bond length is 2.06 Å. The Zr(2)-O(8) bond length is 2.31 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(27) and one O(3) atom. The H(1)-O(27) bond length is 1.07 Å. The H(1)-O(3) bond length is 1.40 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(28) atom. The H(2)-O(28) bond length is 0.99 Å. In the third H site, H(3) is bonded in a linear geometry to one O(27) and one O(9) atom. The H(3)-O(27) bond length is 1.05 Å. The H(3)-O(9) bond length is 1.44 Å. In the fourth H site, H(4) is bonded in a linear geometry to one O(10) and one O(28) atom. The H(4)-O(10) bond length is 1.61 Å. The H(4)-O(28) bond length is 1.01 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(27) atom. The H(5)-O(27) bond length is 0.99 Å. In the sixth H site, H(6) is bonded in a linear geometry to one O(13) and one O(28) atom. The H(6)-O(13) bond length is 1.36 Å. The H(6)-O(28) bond length is 1.11 Å. In the seventh H site, H(8) is bonded in a distorted single-bond geometry to one O(21) and one O(26) atom. The H(8)-O(21) bond length is 1.70 Å. The H(8)-O(26) bond length is 1.00 Å. In the eighth H site, H(10) is bonded in a distorted single-bond geometry to one O(22) and one O(26) atom. The H(10)-O(22) bond length is 1.66 Å. The H(10)-O(26) bond length is 1.00 Å. There are six inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form SO4 tetrahedra that share  an edgeedge with one Zr(1)O7 pentagonal bipyramid. The S(1)-O(1) bond length is 1.55 Å. The S(1)-O(3) bond length is 1.48 Å. The S(1)-O(5) bond length is 1.43 Å. The S(1)-O(7) bond length is 1.54 Å. In the second S site, S(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra and  an edgeedge with one Zr(2)O7 pentagonal bipyramid. The S(2)-O(2) bond length is 1.49 Å. The S(2)-O(4) bond length is 1.50 Å. The S(2)-O(6) bond length is 1.47 Å. The S(2)-O(8) bond length is 1.50 Å. In the third S site, S(3) is bonded to one O(11), one O(13), one O(15), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Zr(1)O7 pentagonal bipyramids. The S(3)-O(11) bond length is 1.49 Å. The S(3)-O(13) bond length is 1.47 Å. The S(3)-O(15) bond length is 1.53 Å. The S(3)-O(9) bond length is 1.47 Å. In the fourth S site, S(4) is bonded to one O(10), one O(12), one O(14), and one O(16) atom to form SO4 tetrahedra that share corners with two equivalent Zr(2)O7 pentagonal bipyramids and  a cornercorner with one Mg(1)O4 tetrahedra. The S(4)-O(10) bond length is 1.45 Å. The S(4)-O(12) bond length is 1.49 Å. The S(4)-O(14) bond length is 1.51 Å. The S(4)-O(16) bond length is 1.50 Å. In the fifth S site, S(5) is bonded to one O(17), one O(20), one O(21), and one O(23) atom to form SO4 tetrahedra that share  a cornercorner with one Zr(2)O7 pentagonal bipyramid and corners with two equivalent Zr(1)O7 pentagonal bipyramids. The S(5)-O(17) bond length is 1.50 Å. The S(5)-O(20) bond length is 1.51 Å. The S(5)-O(21) bond length is 1.45 Å. The S(5)-O(23) bond length is 1.48 Å. In the sixth S site, S(6) is bonded to one O(18), one O(19), one O(22), and one O(24) atom to form SO4 tetrahedra that share  a cornercorner with one Zr(1)O7 pentagonal bipyramid and corners with two equivalent Zr(2)O7 pentagonal bipyramids. The S(6)-O(18) bond length is 1.53 Å. The S(6)-O(19) bond length is 1.46 Å. The S(6)-O(22) bond length is 1.44 Å. The S(6)-O(24) bond length is 1.51 Å. There are twenty-seven inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Zr(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Zr(2) and one S(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one H(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mg(1) and one S(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one S(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(2) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Zr(1) and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Zr(2) and one S(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one H(3) and one S(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one H(4) and one S(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Zr(2) and one S(4) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one H(6) and one S(3) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(4) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one Zr(1) and one S(3) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to one Zr(2) and one S(4) atom. In the seventeenth O site, O(17) is bonded in a linear geometry to one Zr(1) and one S(5) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Zr(2) and one S(6) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(6) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Zr(2) and one S(5) atom. In the twenty-first O site, O(21) is bonded in a distorted water-like geometry to one H(8) and one S(5) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one H(10) and one S(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(5) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Zr(2) and one S(6) atom. In the twenty-fifth O site, O(26) is bonded in a distorted trigonal planar geometry to one Mg(1), one H(10), and one H(8) atom. In the twenty-sixth O site, O(27) is bonded in a trigonal non-coplanar geometry to one H(1), one H(3), and one H(5) atom. In the twenty-seventh O site, O(28) is bonded in a trigonal non-coplanar geometry to one H(2), one H(4), and one H(6) atom.