MgZrP2(H2O3)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(10), two equivalent O(6), and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra. In the second Mg site, Mg(2) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra. Zr(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form ZrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(2)O6 octahedra and corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-50°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra and corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-50°. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) and one O(9) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(9) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(10) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(12) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(12) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Mg(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Zr(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one P(2), and one H(1) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Zr(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one Mg(1), one H(1), and one H(2) atom. In the tenth O site, O(10) is bonded in a distorted water-like geometry to one Mg(1), one H(3), and one H(4) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Mg(2), one H(5), and one H(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Mg(2), one H(7), and one H(8) atom.
MgZrP2(H2O3)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(10), two equivalent O(6), and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra. Both Mg(1)-O(10) bond lengths are 2.09 Å. Both Mg(1)-O(6) bond lengths are 2.09 Å. Both Mg(1)-O(9) bond lengths are 2.12 Å. In the second Mg site, Mg(2) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra. Both Mg(2)-O(11) bond lengths are 2.17 Å. Both Mg(2)-O(12) bond lengths are 2.03 Å. Both Mg(2)-O(2) bond lengths are 2.07 Å. Zr(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form ZrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. The Zr(1)-O(1) bond length is 2.10 Å. The Zr(1)-O(3) bond length is 2.11 Å. The Zr(1)-O(4) bond length is 2.07 Å. The Zr(1)-O(5) bond length is 2.13 Å. The Zr(1)-O(7) bond length is 2.09 Å. The Zr(1)-O(8) bond length is 2.13 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(2)O6 octahedra and corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-50°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra and corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-50°. The P(2)-O(5) bond length is 1.56 Å. The P(2)-O(6) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.54 Å. The P(2)-O(8) bond length is 1.56 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) and one O(9) atom. The H(1)-O(6) bond length is 1.70 Å. The H(1)-O(9) bond length is 1.01 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(9) atom. The H(2)-O(9) bond length is 0.98 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(10) atom. The H(3)-O(10) bond length is 0.98 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(10) atom. The H(4)-O(10) bond length is 0.98 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(11) atom. The H(5)-O(11) bond length is 1.00 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(11) atom. The H(6)-O(11) bond length is 0.98 Å. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(12) atom. The H(7)-O(12) bond length is 0.99 Å. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(12) atom. The H(8)-O(12) bond length is 0.98 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Mg(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Zr(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one P(2), and one H(1) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Zr(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one Mg(1), one H(1), and one H(2) atom. In the tenth O site, O(10) is bonded in a distorted water-like geometry to one Mg(1), one H(3), and one H(4) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Mg(2), one H(5), and one H(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Mg(2), one H(7), and one H(8) atom.