NdAl3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2/c space group. Nd(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form edge-sharing AlO6 octahedra. In the second Al site, Al(2) is bonded to one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form edge-sharing AlO6 octahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nd(1), one Al(1), and one B(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nd(1), one Al(2), and one B(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(1), one Al(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Al(1), one Al(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Al(2) and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Al(1), one Al(2), and one B(2) atom.
NdAl3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2/c space group. Nd(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Nd(1)-O(1) bond lengths are 2.39 Å. Both Nd(1)-O(2) bond lengths are 2.42 Å. Both Nd(1)-O(3) bond lengths are 2.43 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form edge-sharing AlO6 octahedra. Both Al(1)-O(1) bond lengths are 1.87 Å. Both Al(1)-O(4) bond lengths are 1.94 Å. Both Al(1)-O(6) bond lengths are 1.96 Å. In the second Al site, Al(2) is bonded to one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form edge-sharing AlO6 octahedra. The Al(2)-O(2) bond length is 1.86 Å. The Al(2)-O(3) bond length is 1.90 Å. The Al(2)-O(4) bond length is 1.92 Å. The Al(2)-O(6) bond length is 1.96 Å. There is one shorter (1.96 Å) and one longer (1.98 Å) Al(2)-O(5) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. The B(1)-O(3) bond length is 1.38 Å. The B(1)-O(4) bond length is 1.39 Å. The B(1)-O(5) bond length is 1.40 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(6) atom. The B(2)-O(1) bond length is 1.37 Å. The B(2)-O(2) bond length is 1.37 Å. The B(2)-O(6) bond length is 1.40 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nd(1), one Al(1), and one B(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nd(1), one Al(2), and one B(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(1), one Al(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Al(1), one Al(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Al(2) and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Al(1), one Al(2), and one B(2) atom.