Gd2Zr2O7 crystallizes in the orthorhombic Imma space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. In the second Gd site, Gd(2) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second Zr site, Zr(2) is bonded in a body-centered cubic geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Gd(1), one Gd(2), one Zr(1), and one Zr(2) atom to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Gd(1) and two equivalent Zr(2) atoms to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Gd(2) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing OGd2Zr2 tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Gd(2) and two equivalent Zr(2) atoms to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra.
Gd2Zr2O7 crystallizes in the orthorhombic Imma space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Both Gd(1)-O(2) bond lengths are 2.28 Å. All Gd(1)-O(1) bond lengths are 2.27 Å. In the second Gd site, Gd(2) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. Both Gd(2)-O(3) bond lengths are 2.57 Å. Both Gd(2)-O(4) bond lengths are 2.31 Å. All Gd(2)-O(1) bond lengths are 2.47 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. Both Zr(1)-O(3) bond lengths are 2.10 Å. All Zr(1)-O(1) bond lengths are 2.13 Å. In the second Zr site, Zr(2) is bonded in a body-centered cubic geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. Both Zr(2)-O(2) bond lengths are 2.31 Å. Both Zr(2)-O(4) bond lengths are 2.29 Å. All Zr(2)-O(1) bond lengths are 2.35 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Gd(1), one Gd(2), one Zr(1), and one Zr(2) atom to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Gd(1) and two equivalent Zr(2) atoms to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Gd(2) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing OGd2Zr2 tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Gd(2) and two equivalent Zr(2) atoms to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra.