La2Zr2O7 crystallizes in the orthorhombic Pmma space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 75°. In the second La site, La(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the second Zr site, Zr(2) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1) and two equivalent Zr(1) atoms to form OLa2Zr2 tetrahedra that share corners with two equivalent O(4)Zr4 tetrahedra, corners with four equivalent O(1)La2Zr2 tetrahedra, corners with four equivalent O(2)La3Zr tetrahedra, corners with four equivalent O(5)LaZr3 tetrahedra,  an edgeedge with one O(4)Zr4 tetrahedra, and edges with four equivalent O(2)La3Zr tetrahedra. In the second O site, O(2) is bonded to one La(2), two equivalent La(1), and one Zr(1) atom to form distorted OLa3Zr tetrahedra that share corners with two equivalent O(1)La2Zr2 tetrahedra, corners with two equivalent O(3)La2Zr2 tetrahedra, corners with two equivalent O(5)LaZr3 tetrahedra, corners with two equivalent O(4)Zr4 tetrahedra, corners with six equivalent O(2)La3Zr tetrahedra,  an edgeedge with one O(2)La3Zr tetrahedra,  an edgeedge with one O(5)LaZr3 tetrahedra, and edges with two equivalent O(1)La2Zr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent La(2) and two equivalent Zr(2) atoms to form OLa2Zr2 tetrahedra that share corners with two equivalent O(4)Zr4 tetrahedra, corners with four equivalent O(3)La2Zr2 tetrahedra, corners with four equivalent O(2)La3Zr tetrahedra, corners with four equivalent O(5)LaZr3 tetrahedra,  an edgeedge with one O(4)Zr4 tetrahedra, and edges with four equivalent O(5)LaZr3 tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form OZr4 tetrahedra that share corners with two equivalent O(1)La2Zr2 tetrahedra, corners with two equivalent O(3)La2Zr2 tetrahedra, corners with four equivalent O(2)La3Zr tetrahedra, corners with four equivalent O(5)LaZr3 tetrahedra, corners with four equivalent O(4)Zr4 tetrahedra,  an edgeedge with one O(1)La2Zr2 tetrahedra,  an edgeedge with one O(3)La2Zr2 tetrahedra, and edges with four equivalent O(5)LaZr3 tetrahedra. In the fifth O site, O(5) is bonded to one La(2), one Zr(1), and two equivalent Zr(2) atoms to form OLaZr3 tetrahedra that share corners with two equivalent O(1)La2Zr2 tetrahedra, corners with two equivalent O(3)La2Zr2 tetrahedra, corners with two equivalent O(2)La3Zr tetrahedra, corners with two equivalent O(4)Zr4 tetrahedra, corners with six equivalent O(5)LaZr3 tetrahedra,  an edgeedge with one O(2)La3Zr tetrahedra,  an edgeedge with one O(5)LaZr3 tetrahedra, edges with two equivalent O(3)La2Zr2 tetrahedra, and edges with two equivalent O(4)Zr4 tetrahedra.
La2Zr2O7 crystallizes in the orthorhombic Pmma space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 75°. Both La(1)-O(1) bond lengths are 2.43 Å. All La(1)-O(2) bond lengths are 2.40 Å. In the second La site, La(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. Both La(2)-O(2) bond lengths are 2.29 Å. Both La(2)-O(3) bond lengths are 2.33 Å. Both La(2)-O(5) bond lengths are 2.45 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. Both Zr(1)-O(1) bond lengths are 2.35 Å. Both Zr(1)-O(2) bond lengths are 2.63 Å. Both Zr(1)-O(4) bond lengths are 2.17 Å. Both Zr(1)-O(5) bond lengths are 2.21 Å. In the second Zr site, Zr(2) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms. Both Zr(2)-O(3) bond lengths are 2.21 Å. Both Zr(2)-O(4) bond lengths are 2.44 Å. All Zr(2)-O(5) bond lengths are 2.25 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1) and two equivalent Zr(1) atoms to form OLa2Zr2 tetrahedra that share corners with two equivalent O(4)Zr4 tetrahedra, corners with four equivalent O(1)La2Zr2 tetrahedra, corners with four equivalent O(2)La3Zr tetrahedra, corners with four equivalent O(5)LaZr3 tetrahedra,  an edgeedge with one O(4)Zr4 tetrahedra, and edges with four equivalent O(2)La3Zr tetrahedra. In the second O site, O(2) is bonded to one La(2), two equivalent La(1), and one Zr(1) atom to form distorted OLa3Zr tetrahedra that share corners with two equivalent O(1)La2Zr2 tetrahedra, corners with two equivalent O(3)La2Zr2 tetrahedra, corners with two equivalent O(5)LaZr3 tetrahedra, corners with two equivalent O(4)Zr4 tetrahedra, corners with six equivalent O(2)La3Zr tetrahedra,  an edgeedge with one O(2)La3Zr tetrahedra,  an edgeedge with one O(5)LaZr3 tetrahedra, and edges with two equivalent O(1)La2Zr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent La(2) and two equivalent Zr(2) atoms to form OLa2Zr2 tetrahedra that share corners with two equivalent O(4)Zr4 tetrahedra, corners with four equivalent O(3)La2Zr2 tetrahedra, corners with four equivalent O(2)La3Zr tetrahedra, corners with four equivalent O(5)LaZr3 tetrahedra,  an edgeedge with one O(4)Zr4 tetrahedra, and edges with four equivalent O(5)LaZr3 tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form OZr4 tetrahedra that share corners with two equivalent O(1)La2Zr2 tetrahedra, corners with two equivalent O(3)La2Zr2 tetrahedra, corners with four equivalent O(2)La3Zr tetrahedra, corners with four equivalent O(5)LaZr3 tetrahedra, corners with four equivalent O(4)Zr4 tetrahedra,  an edgeedge with one O(1)La2Zr2 tetrahedra,  an edgeedge with one O(3)La2Zr2 tetrahedra, and edges with four equivalent O(5)LaZr3 tetrahedra. In the fifth O site, O(5) is bonded to one La(2), one Zr(1), and two equivalent Zr(2) atoms to form OLaZr3 tetrahedra that share corners with two equivalent O(1)La2Zr2 tetrahedra, corners with two equivalent O(3)La2Zr2 tetrahedra, corners with two equivalent O(2)La3Zr tetrahedra, corners with two equivalent O(4)Zr4 tetrahedra, corners with six equivalent O(5)LaZr3 tetrahedra,  an edgeedge with one O(2)La3Zr tetrahedra,  an edgeedge with one O(5)LaZr3 tetrahedra, edges with two equivalent O(3)La2Zr2 tetrahedra, and edges with two equivalent O(4)Zr4 tetrahedra.