Nd3RuO7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to one O(1), two equivalent O(2), and four equivalent O(3) atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent Ru(1)O6 octahedra, corners with three equivalent Nd(1)O7 pentagonal bipyramids, edges with two equivalent Ru(1)O6 octahedra, and edges with two equivalent Nd(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. In the second Nd site, Nd(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. Ru(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form RuO6 octahedra that share corners with two equivalent Ru(1)O6 octahedra, corners with four equivalent Nd(1)O7 pentagonal bipyramids, and edges with four equivalent Nd(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ru(1) atoms. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Nd(2), two equivalent Nd(1), and one Ru(1) atom.
Nd3RuO7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to one O(1), two equivalent O(2), and four equivalent O(3) atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent Ru(1)O6 octahedra, corners with three equivalent Nd(1)O7 pentagonal bipyramids, edges with two equivalent Ru(1)O6 octahedra, and edges with two equivalent Nd(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. The Nd(1)-O(1) bond length is 2.54 Å. There is one shorter (2.29 Å) and one longer (2.30 Å) Nd(1)-O(2) bond length. There are two shorter (2.43 Å) and two longer (2.50 Å) Nd(1)-O(3) bond lengths. In the second Nd site, Nd(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. All Nd(2)-O(2) bond lengths are 2.38 Å. All Nd(2)-O(3) bond lengths are 2.72 Å. Ru(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form RuO6 octahedra that share corners with two equivalent Ru(1)O6 octahedra, corners with four equivalent Nd(1)O7 pentagonal bipyramids, and edges with four equivalent Nd(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. Both Ru(1)-O(1) bond lengths are 1.98 Å. All Ru(1)-O(3) bond lengths are 1.96 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ru(1) atoms. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Nd(2), two equivalent Nd(1), and one Ru(1) atom.