NdLaZr2O7 crystallizes in the orthorhombic Imma space group. Nd(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. La(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(4) 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(4) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second Zr site, Zr(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent La(1) atoms to form OLa2Nd2 tetrahedra that share corners with two equivalent O(3)La2Zr2 tetrahedra, corners with two equivalent O(2)Nd2Zr2 tetrahedra, corners with four equivalent O(1)La2Nd2 tetrahedra, corners with eight equivalent O(4)LaNdZr2 tetrahedra,  an edgeedge with one O(3)La2Zr2 tetrahedra,  an edgeedge with one O(2)Nd2Zr2 tetrahedra, and edges with four equivalent O(4)LaNdZr2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Zr(2) atoms to form distorted ONd2Zr2 tetrahedra that share corners with two equivalent O(1)La2Nd2 tetrahedra, corners with four equivalent O(2)Nd2Zr2 tetrahedra, corners with eight equivalent O(4)LaNdZr2 tetrahedra,  an edgeedge with one O(1)La2Nd2 tetrahedra, and edges with four equivalent O(4)LaNdZr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent La(1) and two equivalent Zr(1) atoms to form distorted OLa2Zr2 tetrahedra that share corners with two equivalent O(1)La2Nd2 tetrahedra, corners with four equivalent O(3)La2Zr2 tetrahedra, corners with eight equivalent O(4)LaNdZr2 tetrahedra,  an edgeedge with one O(1)La2Nd2 tetrahedra, and edges with four equivalent O(4)LaNdZr2 tetrahedra. In the fourth O site, O(4) is bonded to one Nd(1), one La(1), one Zr(1), and one Zr(2) atom to form distorted OLaNdZr2 tetrahedra that share corners with two equivalent O(1)La2Nd2 tetrahedra, corners with two equivalent O(3)La2Zr2 tetrahedra, corners with two equivalent O(2)Nd2Zr2 tetrahedra, corners with eight equivalent O(4)LaNdZr2 tetrahedra,  an edgeedge with one O(1)La2Nd2 tetrahedra,  an edgeedge with one O(3)La2Zr2 tetrahedra,  an edgeedge with one O(2)Nd2Zr2 tetrahedra, and edges with two equivalent O(4)LaNdZr2 tetrahedra.
NdLaZr2O7 crystallizes in the orthorhombic Imma space group. Nd(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. Both Nd(1)-O(1) bond lengths are 2.33 Å. Both Nd(1)-O(2) bond lengths are 2.62 Å. All Nd(1)-O(4) bond lengths are 2.62 Å. La(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(4) atoms. Both La(1)-O(1) bond lengths are 2.36 Å. Both La(1)-O(3) bond lengths are 2.63 Å. All La(1)-O(4) bond lengths are 2.63 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(4) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. Both Zr(1)-O(3) bond lengths are 2.12 Å. All Zr(1)-O(4) bond lengths are 2.12 Å. In the second Zr site, Zr(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. Both Zr(2)-O(2) bond lengths are 2.13 Å. All Zr(2)-O(4) bond lengths are 2.12 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent La(1) atoms to form OLa2Nd2 tetrahedra that share corners with two equivalent O(3)La2Zr2 tetrahedra, corners with two equivalent O(2)Nd2Zr2 tetrahedra, corners with four equivalent O(1)La2Nd2 tetrahedra, corners with eight equivalent O(4)LaNdZr2 tetrahedra,  an edgeedge with one O(3)La2Zr2 tetrahedra,  an edgeedge with one O(2)Nd2Zr2 tetrahedra, and edges with four equivalent O(4)LaNdZr2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Zr(2) atoms to form distorted ONd2Zr2 tetrahedra that share corners with two equivalent O(1)La2Nd2 tetrahedra, corners with four equivalent O(2)Nd2Zr2 tetrahedra, corners with eight equivalent O(4)LaNdZr2 tetrahedra,  an edgeedge with one O(1)La2Nd2 tetrahedra, and edges with four equivalent O(4)LaNdZr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent La(1) and two equivalent Zr(1) atoms to form distorted OLa2Zr2 tetrahedra that share corners with two equivalent O(1)La2Nd2 tetrahedra, corners with four equivalent O(3)La2Zr2 tetrahedra, corners with eight equivalent O(4)LaNdZr2 tetrahedra,  an edgeedge with one O(1)La2Nd2 tetrahedra, and edges with four equivalent O(4)LaNdZr2 tetrahedra. In the fourth O site, O(4) is bonded to one Nd(1), one La(1), one Zr(1), and one Zr(2) atom to form distorted OLaNdZr2 tetrahedra that share corners with two equivalent O(1)La2Nd2 tetrahedra, corners with two equivalent O(3)La2Zr2 tetrahedra, corners with two equivalent O(2)Nd2Zr2 tetrahedra, corners with eight equivalent O(4)LaNdZr2 tetrahedra,  an edgeedge with one O(1)La2Nd2 tetrahedra,  an edgeedge with one O(3)La2Zr2 tetrahedra,  an edgeedge with one O(2)Nd2Zr2 tetrahedra, and edges with two equivalent O(4)LaNdZr2 tetrahedra.