Dy2Zr2O7 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 7-coordinate geometry to one O(12), one O(3), one O(8), two equivalent O(1), and two equivalent O(5) atoms. In the second Dy site, Dy(2) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(4), one O(6), one O(9), and two equivalent O(13) atoms. In the third Dy site, Dy(3) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(13), one O(14), one O(2), one O(6), one O(7), and one O(9) atom. In the fourth Dy site, Dy(4) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(14), one O(5), one O(7), one O(8), and two equivalent O(12) atoms. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(11), one O(2), one O(3), one O(5), and one O(7) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. In the second Zr site, Zr(2) is bonded to one O(10), one O(2), one O(4), one O(7), and two equivalent O(6) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 34-49°. In the third Zr site, Zr(3) is bonded to one O(11), one O(12), one O(14), one O(3), one O(8), and one O(9) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the fourth Zr site, Zr(4) is bonded to one O(10), one O(14), one O(4), one O(9), and two equivalent O(13) atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 32-54°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded to one Dy(4), two equivalent Dy(1), and one Zr(1) atom to form distorted corner-sharing ODy3Zr tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Dy(2), one Dy(3), one Zr(1), and one Zr(2) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Dy(1), one Zr(1), and one Zr(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Dy(2), one Zr(2), and one Zr(4) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Dy(4), two equivalent Dy(1), and one Zr(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Dy(2), one Dy(3), and two equivalent Zr(2) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Dy(3), one Dy(4), one Zr(1), and one Zr(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Dy(1), one Dy(4), and one Zr(3) atom. In the ninth O site, O(9) is bonded to one Dy(2), one Dy(3), one Zr(3), and one Zr(4) atom to form a mixture of distorted corner and edge-sharing ODy2Zr2 tetrahedra. In the tenth O site, O(10) is bonded to one Dy(2), one Dy(3), one Zr(2), and one Zr(4) atom to form a mixture of distorted corner and edge-sharing ODy2Zr2 tetrahedra. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Dy(3), one Dy(4), one Zr(1), and one Zr(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Dy(1), two equivalent Dy(4), and one Zr(3) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Dy(3), two equivalent Dy(2), and two equivalent Zr(4) atoms. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Dy(3), one Dy(4), one Zr(3), and one Zr(4) atom.
Dy2Zr2O7 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 7-coordinate geometry to one O(12), one O(3), one O(8), two equivalent O(1), and two equivalent O(5) atoms. The Dy(1)-O(12) bond length is 2.66 Å. The Dy(1)-O(3) bond length is 2.31 Å. The Dy(1)-O(8) bond length is 2.23 Å. There is one shorter (2.31 Å) and one longer (2.33 Å) Dy(1)-O(1) bond length. There is one shorter (2.35 Å) and one longer (2.60 Å) Dy(1)-O(5) bond length. In the second Dy site, Dy(2) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(4), one O(6), one O(9), and two equivalent O(13) atoms. The Dy(2)-O(10) bond length is 2.29 Å. The Dy(2)-O(2) bond length is 2.28 Å. The Dy(2)-O(4) bond length is 2.26 Å. The Dy(2)-O(6) bond length is 2.46 Å. The Dy(2)-O(9) bond length is 2.25 Å. There is one shorter (2.42 Å) and one longer (2.85 Å) Dy(2)-O(13) bond length. In the third Dy site, Dy(3) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(13), one O(14), one O(2), one O(6), one O(7), and one O(9) atom. The Dy(3)-O(10) bond length is 2.27 Å. The Dy(3)-O(11) bond length is 2.42 Å. The Dy(3)-O(13) bond length is 2.35 Å. The Dy(3)-O(14) bond length is 2.38 Å. The Dy(3)-O(2) bond length is 2.62 Å. The Dy(3)-O(6) bond length is 2.36 Å. The Dy(3)-O(7) bond length is 2.43 Å. The Dy(3)-O(9) bond length is 2.51 Å. In the fourth Dy site, Dy(4) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(14), one O(5), one O(7), one O(8), and two equivalent O(12) atoms. The Dy(4)-O(1) bond length is 2.56 Å. The Dy(4)-O(11) bond length is 2.41 Å. The Dy(4)-O(14) bond length is 2.83 Å. The Dy(4)-O(5) bond length is 2.37 Å. The Dy(4)-O(7) bond length is 2.94 Å. The Dy(4)-O(8) bond length is 2.36 Å. There is one shorter (2.27 Å) and one longer (2.48 Å) Dy(4)-O(12) bond length. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(11), one O(2), one O(3), one O(5), and one O(7) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. The Zr(1)-O(1) bond length is 2.08 Å. The Zr(1)-O(11) bond length is 2.17 Å. The Zr(1)-O(2) bond length is 2.19 Å. The Zr(1)-O(3) bond length is 2.07 Å. The Zr(1)-O(5) bond length is 2.03 Å. The Zr(1)-O(7) bond length is 2.17 Å. In the second Zr site, Zr(2) is bonded to one O(10), one O(2), one O(4), one O(7), and two equivalent O(6) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 34-49°. The Zr(2)-O(10) bond length is 2.17 Å. The Zr(2)-O(2) bond length is 2.08 Å. The Zr(2)-O(4) bond length is 2.07 Å. The Zr(2)-O(7) bond length is 2.00 Å. There is one shorter (2.15 Å) and one longer (2.31 Å) Zr(2)-O(6) bond length. In the third Zr site, Zr(3) is bonded to one O(11), one O(12), one O(14), one O(3), one O(8), and one O(9) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. The Zr(3)-O(11) bond length is 2.19 Å. The Zr(3)-O(12) bond length is 2.08 Å. The Zr(3)-O(14) bond length is 2.22 Å. The Zr(3)-O(3) bond length is 2.06 Å. The Zr(3)-O(8) bond length is 2.00 Å. The Zr(3)-O(9) bond length is 2.26 Å. In the fourth Zr site, Zr(4) is bonded to one O(10), one O(14), one O(4), one O(9), and two equivalent O(13) atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 32-54°. The Zr(4)-O(10) bond length is 2.17 Å. The Zr(4)-O(14) bond length is 2.00 Å. The Zr(4)-O(4) bond length is 2.07 Å. The Zr(4)-O(9) bond length is 2.07 Å. There is one shorter (2.16 Å) and one longer (2.42 Å) Zr(4)-O(13) bond length. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded to one Dy(4), two equivalent Dy(1), and one Zr(1) atom to form distorted corner-sharing ODy3Zr tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Dy(2), one Dy(3), one Zr(1), and one Zr(2) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Dy(1), one Zr(1), and one Zr(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Dy(2), one Zr(2), and one Zr(4) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Dy(4), two equivalent Dy(1), and one Zr(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Dy(2), one Dy(3), and two equivalent Zr(2) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Dy(3), one Dy(4), one Zr(1), and one Zr(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Dy(1), one Dy(4), and one Zr(3) atom. In the ninth O site, O(9) is bonded to one Dy(2), one Dy(3), one Zr(3), and one Zr(4) atom to form a mixture of distorted corner and edge-sharing ODy2Zr2 tetrahedra. In the tenth O site, O(10) is bonded to one Dy(2), one Dy(3), one Zr(2), and one Zr(4) atom to form a mixture of distorted corner and edge-sharing ODy2Zr2 tetrahedra. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Dy(3), one Dy(4), one Zr(1), and one Zr(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Dy(1), two equivalent Dy(4), and one Zr(3) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Dy(3), two equivalent Dy(2), and two equivalent Zr(4) atoms. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Dy(3), one Dy(4), one Zr(3), and one Zr(4) atom.