LiNd6(CuO6)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a square co-planar geometry to four equivalent O(4) atoms. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. In the second Nd site, Nd(2) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Nd site, Nd(3) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(4) atoms. Cu(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Nd(2), one Nd(3), and two equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with four equivalent O(2)Nd4Cu2 octahedra, corners with eight equivalent O(4)LiNd4Cu octahedra, corners with two equivalent O(1)Nd4 tetrahedra, corners with two equivalent O(3)Nd4 tetrahedra,  an edgeedge with one O(4)LiNd4Cu octahedra,  an edgeedge with one O(2)Nd4Cu2 octahedra,  an edgeedge with one O(3)Nd4 tetrahedra, and edges with three equivalent O(1)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-73°. In the second O site, O(2) is bonded to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Cu(1) atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent O(4)LiNd4Cu octahedra, corners with four equivalent O(3)Nd4 tetrahedra, corners with eight equivalent O(1)Nd4 tetrahedra, edges with two equivalent O(4)LiNd4Cu octahedra, edges with two equivalent O(1)Nd4 tetrahedra, faces with two equivalent O(4)LiNd4Cu octahedra, and faces with two equivalent O(2)Nd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O site, O(3) is bonded to two equivalent Nd(2) and two equivalent Nd(3) atoms to form ONd4 tetrahedra that share corners with four equivalent O(2)Nd4Cu2 octahedra, corners with eight equivalent O(4)LiNd4Cu octahedra, corners with four equivalent O(1)Nd4 tetrahedra, edges with two equivalent O(4)LiNd4Cu octahedra, edges with two equivalent O(1)Nd4 tetrahedra, and edges with two equivalent O(3)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-70°. In the fourth O site, O(4) is bonded to one Li(1), one Nd(1), one Nd(2), two equivalent Nd(3), and one Cu(1) atom to form distorted OLiNd4Cu octahedra that share  a cornercorner with one O(4)LiNd4Cu octahedra,  a cornercorner with one O(2)Nd4Cu2 octahedra, corners with four equivalent O(3)Nd4 tetrahedra, corners with eight equivalent O(1)Nd4 tetrahedra,  an edgeedge with one O(4)LiNd4Cu octahedra,  an edgeedge with one O(2)Nd4Cu2 octahedra,  an edgeedge with one O(1)Nd4 tetrahedra,  an edgeedge with one O(3)Nd4 tetrahedra,  a faceface with one O(2)Nd4Cu2 octahedra, and faces with three equivalent O(4)LiNd4Cu octahedra. The corner-sharing octahedral tilt angles range from 0-1°.
LiNd6(CuO6)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a square co-planar geometry to four equivalent O(4) atoms. All Li(1)-O(4) bond lengths are 2.10 Å. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. Both Nd(1)-O(2) bond lengths are 2.72 Å. Both Nd(1)-O(4) bond lengths are 2.68 Å. There are two shorter (2.32 Å) and two longer (2.35 Å) Nd(1)-O(1) bond lengths. In the second Nd site, Nd(2) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Nd(2)-O(1) bond lengths are 2.37 Å. Both Nd(2)-O(2) bond lengths are 2.73 Å. Both Nd(2)-O(3) bond lengths are 2.33 Å. Both Nd(2)-O(4) bond lengths are 2.67 Å. In the third Nd site, Nd(3) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(4) atoms. Both Nd(3)-O(1) bond lengths are 2.38 Å. Both Nd(3)-O(3) bond lengths are 2.33 Å. There are two shorter (2.71 Å) and two longer (2.74 Å) Nd(3)-O(4) bond lengths. Cu(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. Both Cu(1)-O(2) bond lengths are 1.98 Å. Both Cu(1)-O(4) bond lengths are 1.90 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Nd(2), one Nd(3), and two equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with four equivalent O(2)Nd4Cu2 octahedra, corners with eight equivalent O(4)LiNd4Cu octahedra, corners with two equivalent O(1)Nd4 tetrahedra, corners with two equivalent O(3)Nd4 tetrahedra,  an edgeedge with one O(4)LiNd4Cu octahedra,  an edgeedge with one O(2)Nd4Cu2 octahedra,  an edgeedge with one O(3)Nd4 tetrahedra, and edges with three equivalent O(1)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-73°. In the second O site, O(2) is bonded to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Cu(1) atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent O(4)LiNd4Cu octahedra, corners with four equivalent O(3)Nd4 tetrahedra, corners with eight equivalent O(1)Nd4 tetrahedra, edges with two equivalent O(4)LiNd4Cu octahedra, edges with two equivalent O(1)Nd4 tetrahedra, faces with two equivalent O(4)LiNd4Cu octahedra, and faces with two equivalent O(2)Nd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O site, O(3) is bonded to two equivalent Nd(2) and two equivalent Nd(3) atoms to form ONd4 tetrahedra that share corners with four equivalent O(2)Nd4Cu2 octahedra, corners with eight equivalent O(4)LiNd4Cu octahedra, corners with four equivalent O(1)Nd4 tetrahedra, edges with two equivalent O(4)LiNd4Cu octahedra, edges with two equivalent O(1)Nd4 tetrahedra, and edges with two equivalent O(3)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-70°. In the fourth O site, O(4) is bonded to one Li(1), one Nd(1), one Nd(2), two equivalent Nd(3), and one Cu(1) atom to form distorted OLiNd4Cu octahedra that share  a cornercorner with one O(4)LiNd4Cu octahedra,  a cornercorner with one O(2)Nd4Cu2 octahedra, corners with four equivalent O(3)Nd4 tetrahedra, corners with eight equivalent O(1)Nd4 tetrahedra,  an edgeedge with one O(4)LiNd4Cu octahedra,  an edgeedge with one O(2)Nd4Cu2 octahedra,  an edgeedge with one O(1)Nd4 tetrahedra,  an edgeedge with one O(3)Nd4 tetrahedra,  a faceface with one O(2)Nd4Cu2 octahedra, and faces with three equivalent O(4)LiNd4Cu octahedra. The corner-sharing octahedral tilt angles range from 0-1°.