Ba6Nd2Y(MoO6)3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(2), one O(4), one O(5), one O(6), one O(8), two equivalent O(3), two equivalent O(7), and three equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with five equivalent Ba(2)O12 cuboctahedra, corners with seven equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra,  a faceface with one Y(1)O6 octahedra,  a faceface with one Mo(1)O6 octahedra, faces with three equivalent Nd(1)O6 octahedra, and faces with three equivalent Mo(2)O6 octahedra. In the second Ba site, Ba(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent Ba(2)O12 cuboctahedra, corners with ten equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Nd(1)O6 octahedra, faces with two equivalent Y(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, and faces with two equivalent Mo(2)O6 octahedra. Nd(1) is bonded to one O(3), one O(5), one O(6), one O(7), and two equivalent O(1) atoms to form NdO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Mo(2)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. Y(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form YO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Mo(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-14°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent Y(1)O6 octahedra, corners with four equivalent Nd(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the second Mo site, Mo(2) is bonded to one O(3), one O(4), one O(7), one O(8), and two equivalent O(1) atoms to form MoO6 octahedra that share corners with two equivalent Y(1)O6 octahedra, corners with four equivalent Nd(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Nd(1), and one Mo(1) atom. In the second O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Nd(1), and one Mo(1) atom. In the third O site, O(7) is bonded in a 4-coordinate geometry to four equivalent Ba(1), one Nd(1), and one Mo(2) atom. In the fourth O site, O(8) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Y(1), and one Mo(2) atom. In the fifth O site, O(1) is bonded to one Ba(2), three equivalent Ba(1), one Nd(1), and one Mo(2) atom to form a mixture of distorted edge and corner-sharing OBa4NdMo octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the sixth O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Y(1), and one Mo(1) atom. In the seventh O site, O(3) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Nd(1), and one Mo(2) atom. In the eighth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Y(1), and one Mo(2) atom.
Ba6Nd2Y(MoO6)3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(2), one O(4), one O(5), one O(6), one O(8), two equivalent O(3), two equivalent O(7), and three equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with five equivalent Ba(2)O12 cuboctahedra, corners with seven equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra,  a faceface with one Y(1)O6 octahedra,  a faceface with one Mo(1)O6 octahedra, faces with three equivalent Nd(1)O6 octahedra, and faces with three equivalent Mo(2)O6 octahedra. The Ba(1)-O(2) bond length is 3.01 Å. The Ba(1)-O(4) bond length is 3.22 Å. The Ba(1)-O(5) bond length is 2.83 Å. The Ba(1)-O(6) bond length is 3.24 Å. The Ba(1)-O(8) bond length is 2.88 Å. There is one shorter (2.90 Å) and one longer (3.22 Å) Ba(1)-O(3) bond length. There is one shorter (2.85 Å) and one longer (3.29 Å) Ba(1)-O(7) bond length. There is one shorter (3.04 Å) and two longer (3.05 Å) Ba(1)-O(1) bond lengths. In the second Ba site, Ba(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent Ba(2)O12 cuboctahedra, corners with ten equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Nd(1)O6 octahedra, faces with two equivalent Y(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, and faces with two equivalent Mo(2)O6 octahedra. Both Ba(2)-O(1) bond lengths are 3.01 Å. Both Ba(2)-O(2) bond lengths are 3.05 Å. Both Ba(2)-O(4) bond lengths are 2.88 Å. Both Ba(2)-O(5) bond lengths are 3.27 Å. Both Ba(2)-O(6) bond lengths are 2.87 Å. Both Ba(2)-O(8) bond lengths are 3.23 Å. Nd(1) is bonded to one O(3), one O(5), one O(6), one O(7), and two equivalent O(1) atoms to form NdO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Mo(2)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. The Nd(1)-O(3) bond length is 2.35 Å. The Nd(1)-O(5) bond length is 2.31 Å. The Nd(1)-O(6) bond length is 2.30 Å. The Nd(1)-O(7) bond length is 2.37 Å. Both Nd(1)-O(1) bond lengths are 2.30 Å. Y(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form YO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Mo(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-14°. Both Y(1)-O(2) bond lengths are 2.33 Å. Both Y(1)-O(4) bond lengths are 2.26 Å. Both Y(1)-O(8) bond lengths are 2.27 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent Y(1)O6 octahedra, corners with four equivalent Nd(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. Both Mo(1)-O(2) bond lengths are 2.00 Å. Both Mo(1)-O(5) bond lengths are 2.03 Å. Both Mo(1)-O(6) bond lengths are 2.02 Å. In the second Mo site, Mo(2) is bonded to one O(3), one O(4), one O(7), one O(8), and two equivalent O(1) atoms to form MoO6 octahedra that share corners with two equivalent Y(1)O6 octahedra, corners with four equivalent Nd(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. The Mo(2)-O(3) bond length is 2.00 Å. The Mo(2)-O(4) bond length is 2.04 Å. The Mo(2)-O(7) bond length is 1.98 Å. The Mo(2)-O(8) bond length is 2.03 Å. Both Mo(2)-O(1) bond lengths are 2.02 Å. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Nd(1), and one Mo(1) atom. In the second O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Nd(1), and one Mo(1) atom. In the third O site, O(7) is bonded in a 4-coordinate geometry to four equivalent Ba(1), one Nd(1), and one Mo(2) atom. In the fourth O site, O(8) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Y(1), and one Mo(2) atom. In the fifth O site, O(1) is bonded to one Ba(2), three equivalent Ba(1), one Nd(1), and one Mo(2) atom to form a mixture of distorted edge and corner-sharing OBa4NdMo octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the sixth O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Y(1), and one Mo(1) atom. In the seventh O site, O(3) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Nd(1), and one Mo(2) atom. In the eighth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Y(1), and one Mo(2) atom.