Nd(PO5)2 crystallizes in the orthorhombic Pnna space group. Nd(1) is bonded to two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted NdO8 hexagonal bipyramids that share corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(2), one O(5), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Nd(1)O8 hexagonal bipyramids and  an edgeedge with one P(1)O4 tetrahedra. There are five inequivalent O sites. In the first O site, O(4) is bonded in a distorted L-shaped geometry to one Nd(1) and one O(3) atom. In the second O site, O(1) is bonded in an L-shaped geometry to two equivalent P(1) atoms. In the third O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted linear geometry to one Nd(1) and one P(1) atom. In the fifth O site, O(3) is bonded in a distorted L-shaped geometry to one Nd(1) and one O(4) atom.
Nd(PO5)2 crystallizes in the orthorhombic Pnna space group. Nd(1) is bonded to two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted NdO8 hexagonal bipyramids that share corners with four equivalent P(1)O4 tetrahedra. Both Nd(1)-O(2) bond lengths are 2.36 Å. Both Nd(1)-O(3) bond lengths are 2.54 Å. Both Nd(1)-O(4) bond lengths are 2.53 Å. Both Nd(1)-O(5) bond lengths are 2.36 Å. P(1) is bonded to one O(2), one O(5), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Nd(1)O8 hexagonal bipyramids and  an edgeedge with one P(1)O4 tetrahedra. The P(1)-O(2) bond length is 1.50 Å. The P(1)-O(5) bond length is 1.50 Å. Both P(1)-O(1) bond lengths are 1.65 Å. There are five inequivalent O sites. In the first O site, O(4) is bonded in a distorted L-shaped geometry to one Nd(1) and one O(3) atom. The O(4)-O(3) bond length is 1.29 Å. In the second O site, O(1) is bonded in an L-shaped geometry to two equivalent P(1) atoms. In the third O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted linear geometry to one Nd(1) and one P(1) atom. In the fifth O site, O(3) is bonded in a distorted L-shaped geometry to one Nd(1) and one O(4) atom.