LiNd2O6 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a linear geometry to two equivalent O(3) and four equivalent O(2) atoms. Nd(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(3), and four equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Nd(1) atoms to form a mixture of distorted edge and corner-sharing ONd4 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Nd(1), and one O(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Li(1) and three equivalent Nd(1) atoms.
LiNd2O6 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a linear geometry to two equivalent O(3) and four equivalent O(2) atoms. Both Li(1)-O(3) bond lengths are 1.86 Å. All Li(1)-O(2) bond lengths are 2.72 Å. Nd(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(3), and four equivalent O(1) atoms. Both Nd(1)-O(2) bond lengths are 2.60 Å. There are two shorter (2.53 Å) and one longer (2.57 Å) Nd(1)-O(3) bond length. There are a spread of Nd(1)-O(1) bond distances ranging from 2.37-2.44 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Nd(1) atoms to form a mixture of distorted edge and corner-sharing ONd4 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Nd(1), and one O(2) atom. The O(2)-O(2) bond length is 1.38 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Li(1) and three equivalent Nd(1) atoms.