NdMo6O12 crystallizes in the tetragonal I4/m space group. Nd(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(4) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 44-47°. In the second Mo site, Mo(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 44-47°. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted T-shaped geometry to one Mo(1) and two equivalent Mo(2) atoms. In the second O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Nd(1), one Mo(1), and two equivalent Mo(2) atoms. In the third O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Nd(1), one Mo(1), and two equivalent Mo(2) atoms. In the fourth O site, O(2) is bonded in a distorted T-shaped geometry to one Mo(1) and two equivalent Mo(2) atoms.
NdMo6O12 crystallizes in the tetragonal I4/m space group. Nd(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(4) atoms. All Nd(1)-O(1) bond lengths are 2.40 Å. All Nd(1)-O(4) bond lengths are 2.71 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 44-47°. The Mo(1)-O(3) bond length is 2.05 Å. The Mo(1)-O(4) bond length is 2.17 Å. Both Mo(1)-O(1) bond lengths are 2.10 Å. Both Mo(1)-O(2) bond lengths are 2.04 Å. In the second Mo site, Mo(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 44-47°. The Mo(2)-O(3) bond length is 2.04 Å. The Mo(2)-O(4) bond length is 2.14 Å. There is one shorter (2.13 Å) and one longer (2.14 Å) Mo(2)-O(1) bond length. There is one shorter (2.08 Å) and one longer (2.10 Å) Mo(2)-O(2) bond length. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted T-shaped geometry to one Mo(1) and two equivalent Mo(2) atoms. In the second O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Nd(1), one Mo(1), and two equivalent Mo(2) atoms. In the third O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Nd(1), one Mo(1), and two equivalent Mo(2) atoms. In the fourth O site, O(2) is bonded in a distorted T-shaped geometry to one Mo(1) and two equivalent Mo(2) atoms.