Zr2P3H3O13 crystallizes in the triclinic P1 space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(15), one O(16), one O(17), one O(2), and one O(3) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to one O(18), one O(19), one O(20), one O(4), one O(5), and one O(6) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Zr site, Zr(3) is bonded to one O(21), one O(22), one O(23), one O(7), one O(8), and one O(9) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the fourth Zr site, Zr(4) is bonded to one O(10), one O(11), one O(12), one O(24), one O(25), and one O(26) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(2), one O(20), and one O(21) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. In the second P site, P(2) is bonded to one O(12), one O(18), one O(22), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-32°. In the third P site, P(3) is bonded to one O(1), one O(10), one O(19), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-34°. In the fourth P site, P(4) is bonded to one O(16), one O(24), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-37°. In the fifth P site, P(5) is bonded to one O(17), one O(25), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-28°. In the sixth P site, P(6) is bonded to one O(15), one O(26), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-33°. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(13) atom. In the second H site, H(2) is bonded in a linear geometry to one O(13) and one O(23) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(14) atom. In the fourth H site, H(4) is bonded in a distorted linear geometry to one O(14) and one O(24) atom. In the fifth H site, H(5) is bonded in a distorted linear geometry to one O(13) and one O(16) atom. In the sixth H site, H(6) is bonded in a linear geometry to one O(14) and one O(20) atom. There are twenty-six 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(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) 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(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(6) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(4) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(5) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(6) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a trigonal non-coplanar geometry to one H(1), one H(2), and one H(5) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one H(3), one H(4), and one H(6) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(6) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Zr(1), one P(4), and one H(5) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(5) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(2) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Zr(2), one P(1), and one H(6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(1) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(2) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Zr(3), one P(3), and one H(2) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Zr(4), one P(4), and one H(4) atom. In the twenty-fifth O site, O(25) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(5) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(6) atom.
Zr2P3H3O13 crystallizes in the triclinic P1 space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(15), one O(16), one O(17), one O(2), and one O(3) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The Zr(1)-O(1) bond length is 2.12 Å. The Zr(1)-O(15) bond length is 2.06 Å. The Zr(1)-O(16) bond length is 2.21 Å. The Zr(1)-O(17) bond length is 2.10 Å. The Zr(1)-O(2) bond length is 2.06 Å. The Zr(1)-O(3) bond length is 2.09 Å. In the second Zr site, Zr(2) is bonded to one O(18), one O(19), one O(20), one O(4), one O(5), and one O(6) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The Zr(2)-O(18) bond length is 2.11 Å. The Zr(2)-O(19) bond length is 2.10 Å. The Zr(2)-O(20) bond length is 2.16 Å. The Zr(2)-O(4) bond length is 2.09 Å. The Zr(2)-O(5) bond length is 2.07 Å. The Zr(2)-O(6) bond length is 2.09 Å. In the third Zr site, Zr(3) is bonded to one O(21), one O(22), one O(23), one O(7), one O(8), and one O(9) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The Zr(3)-O(21) bond length is 2.10 Å. The Zr(3)-O(22) bond length is 2.12 Å. The Zr(3)-O(23) bond length is 2.17 Å. The Zr(3)-O(7) bond length is 2.06 Å. The Zr(3)-O(8) bond length is 2.08 Å. The Zr(3)-O(9) bond length is 2.08 Å. In the fourth Zr site, Zr(4) is bonded to one O(10), one O(11), one O(12), one O(24), one O(25), and one O(26) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The Zr(4)-O(10) bond length is 2.06 Å. The Zr(4)-O(11) bond length is 2.11 Å. The Zr(4)-O(12) bond length is 2.08 Å. The Zr(4)-O(24) bond length is 2.21 Å. The Zr(4)-O(25) bond length is 2.06 Å. The Zr(4)-O(26) bond length is 2.13 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(2), one O(20), and one O(21) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. The P(1)-O(11) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(20) bond length is 1.57 Å. The P(1)-O(21) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(12), one O(18), one O(22), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-32°. The P(2)-O(12) bond length is 1.55 Å. The P(2)-O(18) bond length is 1.55 Å. The P(2)-O(22) bond length is 1.55 Å. The P(2)-O(3) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(1), one O(10), one O(19), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-34°. The P(3)-O(1) bond length is 1.53 Å. The P(3)-O(10) bond length is 1.54 Å. The P(3)-O(19) bond length is 1.53 Å. The P(3)-O(23) bond length is 1.57 Å. In the fourth P site, P(4) is bonded to one O(16), one O(24), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-37°. The P(4)-O(16) bond length is 1.56 Å. The P(4)-O(24) bond length is 1.56 Å. The P(4)-O(6) bond length is 1.53 Å. The P(4)-O(9) bond length is 1.54 Å. In the fifth P site, P(5) is bonded to one O(17), one O(25), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-28°. The P(5)-O(17) bond length is 1.54 Å. The P(5)-O(25) bond length is 1.54 Å. The P(5)-O(4) bond length is 1.54 Å. The P(5)-O(7) bond length is 1.55 Å. In the sixth P site, P(6) is bonded to one O(15), one O(26), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-33°. The P(6)-O(15) bond length is 1.54 Å. The P(6)-O(26) bond length is 1.55 Å. The P(6)-O(5) bond length is 1.55 Å. The P(6)-O(8) bond length is 1.55 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(13) atom. The H(1)-O(13) bond length is 0.98 Å. In the second H site, H(2) is bonded in a linear geometry to one O(13) and one O(23) atom. The H(2)-O(13) bond length is 1.05 Å. The H(2)-O(23) bond length is 1.47 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(14) atom. The H(3)-O(14) bond length is 0.98 Å. In the fourth H site, H(4) is bonded in a distorted linear geometry to one O(14) and one O(24) atom. The H(4)-O(14) bond length is 1.05 Å. The H(4)-O(24) bond length is 1.46 Å. In the fifth H site, H(5) is bonded in a distorted linear geometry to one O(13) and one O(16) atom. The H(5)-O(13) bond length is 1.03 Å. The H(5)-O(16) bond length is 1.57 Å. In the sixth H site, H(6) is bonded in a linear geometry to one O(14) and one O(20) atom. The H(6)-O(14) bond length is 1.03 Å. The H(6)-O(20) bond length is 1.54 Å. There are twenty-six 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(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) 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(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(6) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(4) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(5) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(6) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a trigonal non-coplanar geometry to one H(1), one H(2), and one H(5) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one H(3), one H(4), and one H(6) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(6) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Zr(1), one P(4), and one H(5) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(5) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(2) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Zr(2), one P(1), and one H(6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(1) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(2) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Zr(3), one P(3), and one H(2) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Zr(4), one P(4), and one H(4) atom. In the twenty-fifth O site, O(25) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(5) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(6) atom.