Nd3RuO7 crystallizes in the monoclinic P2_1/m space group. There are six inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms. In the second Nd site, Nd(2) is bonded in a distorted body-centered cubic geometry to two equivalent O(10), two equivalent O(5), two equivalent O(6), and two equivalent O(9) atoms. In the third Nd site, Nd(3) is bonded to one O(1), one O(3), one O(6), two equivalent O(7), and two equivalent O(9) atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent Ru(2)O6 octahedra,  a cornercorner with one Nd(4)O7 pentagonal bipyramid, corners with two equivalent Nd(6)O7 pentagonal bipyramids, and edges with two equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles are 39°. In the fourth Nd site, Nd(4) is bonded to one O(1), one O(4), one O(5), two equivalent O(10), and two equivalent O(8) atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent Ru(2)O6 octahedra,  a cornercorner with one Nd(3)O7 pentagonal bipyramid, edges with two equivalent Ru(1)O6 octahedra, and edges with two equivalent Nd(6)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. In the fifth Nd site, Nd(5) is bonded in a 7-coordinate geometry to one O(2), one O(4), one O(5), two equivalent O(7), and two equivalent O(9) atoms. In the sixth Nd site, Nd(6) is bonded to one O(2), one O(3), one O(6), two equivalent O(10), and two equivalent O(8) atoms to form NdO7 pentagonal bipyramids that share corners with two equivalent Ru(1)O6 octahedra, corners with two equivalent Nd(3)O7 pentagonal bipyramids, edges with two equivalent Ru(2)O6 octahedra, and edges with two equivalent Nd(4)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to two equivalent O(1), two equivalent O(7), and two equivalent O(8) atoms to form RuO6 octahedra that share corners with two equivalent Ru(1)O6 octahedra, corners with two equivalent Nd(6)O7 pentagonal bipyramids, edges with two equivalent Nd(3)O7 pentagonal bipyramids, and edges with two equivalent Nd(4)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. In the second Ru site, Ru(2) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(9) atoms to form RuO6 octahedra that share corners with two equivalent Ru(2)O6 octahedra, corners with two equivalent Nd(3)O7 pentagonal bipyramids, corners with two equivalent Nd(4)O7 pentagonal bipyramids, and edges with two equivalent Nd(6)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are ten inequivalent O sites. In the first O site, O(8) is bonded to one Nd(1), one Nd(4), one Nd(6), and one Ru(1) atom to form distorted ONd3Ru trigonal pyramids that share  a cornercorner with one O(3)Nd4 tetrahedra,  a cornercorner with one O(4)Nd4 tetrahedra,  a cornercorner with one O(5)Nd4 tetrahedra,  a cornercorner with one O(6)Nd4 tetrahedra, corners with four equivalent O(8)Nd3Ru trigonal pyramids,  an edgeedge with one O(3)Nd4 tetrahedra, and  an edgeedge with one O(4)Nd4 tetrahedra. In the second O site, O(9) is bonded to one Nd(2), one Nd(3), one Nd(5), and one Ru(2) atom to form distorted ONd3Ru trigonal pyramids that share  a cornercorner with one O(3)Nd4 tetrahedra,  a cornercorner with one O(4)Nd4 tetrahedra,  a cornercorner with one O(5)Nd4 tetrahedra,  a cornercorner with one O(6)Nd4 tetrahedra, corners with four equivalent O(9)Nd3Ru trigonal pyramids,  an edgeedge with one O(5)Nd4 tetrahedra, and  an edgeedge with one O(6)Nd4 tetrahedra. In the third O site, O(10) is bonded in a 3-coordinate geometry to one Nd(2), one Nd(4), one Nd(6), and one Ru(2) atom. In the fourth O site, O(1) is bonded in a 4-coordinate geometry to one Nd(3), one Nd(4), and two equivalent Ru(1) atoms. In the fifth O site, O(2) is bonded in a 4-coordinate geometry to one Nd(5), one Nd(6), and two equivalent Ru(2) atoms. In the sixth O site, O(3) is bonded to one Nd(3), one Nd(6), and two equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with two equivalent O(3)Nd4 tetrahedra, corners with two equivalent O(4)Nd4 tetrahedra, corners with two equivalent O(6)Nd4 tetrahedra, corners with two equivalent O(8)Nd3Ru trigonal pyramids, corners with two equivalent O(9)Nd3Ru trigonal pyramids,  an edgeedge with one O(4)Nd4 tetrahedra, and edges with two equivalent O(8)Nd3Ru trigonal pyramids. In the seventh O site, O(4) is bonded to one Nd(4), one Nd(5), and two equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with two equivalent O(3)Nd4 tetrahedra, corners with two equivalent O(4)Nd4 tetrahedra, corners with two equivalent O(5)Nd4 tetrahedra, corners with two equivalent O(8)Nd3Ru trigonal pyramids, corners with two equivalent O(9)Nd3Ru trigonal pyramids,  an edgeedge with one O(3)Nd4 tetrahedra, and edges with two equivalent O(8)Nd3Ru trigonal pyramids. In the eighth O site, O(5) is bonded to one Nd(4), one Nd(5), and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with two equivalent O(4)Nd4 tetrahedra, corners with two equivalent O(5)Nd4 tetrahedra, corners with two equivalent O(6)Nd4 tetrahedra, corners with two equivalent O(8)Nd3Ru trigonal pyramids, corners with two equivalent O(9)Nd3Ru trigonal pyramids,  an edgeedge with one O(6)Nd4 tetrahedra, and edges with two equivalent O(9)Nd3Ru trigonal pyramids. In the ninth O site, O(6) is bonded to one Nd(3), one Nd(6), and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with two equivalent O(3)Nd4 tetrahedra, corners with two equivalent O(5)Nd4 tetrahedra, corners with two equivalent O(6)Nd4 tetrahedra, corners with two equivalent O(8)Nd3Ru trigonal pyramids, corners with two equivalent O(9)Nd3Ru trigonal pyramids,  an edgeedge with one O(5)Nd4 tetrahedra, and edges with two equivalent O(9)Nd3Ru trigonal pyramids. In the tenth O site, O(7) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(3), one Nd(5), and one Ru(1) atom.
Nd3RuO7 crystallizes in the monoclinic P2_1/m space group. There are six inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms. Both Nd(1)-O(3) bond lengths are 2.41 Å. Both Nd(1)-O(4) bond lengths are 2.39 Å. Both Nd(1)-O(7) bond lengths are 2.81 Å. Both Nd(1)-O(8) bond lengths are 2.70 Å. In the second Nd site, Nd(2) is bonded in a distorted body-centered cubic geometry to two equivalent O(10), two equivalent O(5), two equivalent O(6), and two equivalent O(9) atoms. Both Nd(2)-O(10) bond lengths are 2.95 Å. Both Nd(2)-O(5) bond lengths are 2.40 Å. Both Nd(2)-O(6) bond lengths are 2.40 Å. Both Nd(2)-O(9) bond lengths are 2.59 Å. In the third Nd site, Nd(3) is bonded to one O(1), one O(3), one O(6), two equivalent O(7), and two equivalent O(9) atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent Ru(2)O6 octahedra,  a cornercorner with one Nd(4)O7 pentagonal bipyramid, corners with two equivalent Nd(6)O7 pentagonal bipyramids, and edges with two equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles are 39°. The Nd(3)-O(1) bond length is 2.55 Å. The Nd(3)-O(3) bond length is 2.30 Å. The Nd(3)-O(6) bond length is 2.31 Å. Both Nd(3)-O(7) bond lengths are 2.44 Å. Both Nd(3)-O(9) bond lengths are 2.53 Å. In the fourth Nd site, Nd(4) is bonded to one O(1), one O(4), one O(5), two equivalent O(10), and two equivalent O(8) atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent Ru(2)O6 octahedra,  a cornercorner with one Nd(3)O7 pentagonal bipyramid, edges with two equivalent Ru(1)O6 octahedra, and edges with two equivalent Nd(6)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. The Nd(4)-O(1) bond length is 2.58 Å. The Nd(4)-O(4) bond length is 2.33 Å. The Nd(4)-O(5) bond length is 2.31 Å. Both Nd(4)-O(10) bond lengths are 2.46 Å. Both Nd(4)-O(8) bond lengths are 2.44 Å. In the fifth Nd site, Nd(5) is bonded in a 7-coordinate geometry to one O(2), one O(4), one O(5), two equivalent O(7), and two equivalent O(9) atoms. The Nd(5)-O(2) bond length is 2.60 Å. The Nd(5)-O(4) bond length is 2.31 Å. The Nd(5)-O(5) bond length is 2.34 Å. Both Nd(5)-O(7) bond lengths are 2.50 Å. Both Nd(5)-O(9) bond lengths are 2.45 Å. In the sixth Nd site, Nd(6) is bonded to one O(2), one O(3), one O(6), two equivalent O(10), and two equivalent O(8) atoms to form NdO7 pentagonal bipyramids that share corners with two equivalent Ru(1)O6 octahedra, corners with two equivalent Nd(3)O7 pentagonal bipyramids, edges with two equivalent Ru(2)O6 octahedra, and edges with two equivalent Nd(4)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. The Nd(6)-O(2) bond length is 2.54 Å. The Nd(6)-O(3) bond length is 2.30 Å. The Nd(6)-O(6) bond length is 2.30 Å. Both Nd(6)-O(10) bond lengths are 2.44 Å. Both Nd(6)-O(8) bond lengths are 2.48 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to two equivalent O(1), two equivalent O(7), and two equivalent O(8) atoms to form RuO6 octahedra that share corners with two equivalent Ru(1)O6 octahedra, corners with two equivalent Nd(6)O7 pentagonal bipyramids, edges with two equivalent Nd(3)O7 pentagonal bipyramids, and edges with two equivalent Nd(4)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. Both Ru(1)-O(1) bond lengths are 2.00 Å. Both Ru(1)-O(7) bond lengths are 1.98 Å. Both Ru(1)-O(8) bond lengths are 1.98 Å. In the second Ru site, Ru(2) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(9) atoms to form RuO6 octahedra that share corners with two equivalent Ru(2)O6 octahedra, corners with two equivalent Nd(3)O7 pentagonal bipyramids, corners with two equivalent Nd(4)O7 pentagonal bipyramids, and edges with two equivalent Nd(6)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. Both Ru(2)-O(10) bond lengths are 1.97 Å. Both Ru(2)-O(2) bond lengths are 2.00 Å. Both Ru(2)-O(9) bond lengths are 2.00 Å. There are ten inequivalent O sites. In the first O site, O(8) is bonded to one Nd(1), one Nd(4), one Nd(6), and one Ru(1) atom to form distorted ONd3Ru trigonal pyramids that share  a cornercorner with one O(3)Nd4 tetrahedra,  a cornercorner with one O(4)Nd4 tetrahedra,  a cornercorner with one O(5)Nd4 tetrahedra,  a cornercorner with one O(6)Nd4 tetrahedra, corners with four equivalent O(8)Nd3Ru trigonal pyramids,  an edgeedge with one O(3)Nd4 tetrahedra, and  an edgeedge with one O(4)Nd4 tetrahedra. In the second O site, O(9) is bonded to one Nd(2), one Nd(3), one Nd(5), and one Ru(2) atom to form distorted ONd3Ru trigonal pyramids that share  a cornercorner with one O(3)Nd4 tetrahedra,  a cornercorner with one O(4)Nd4 tetrahedra,  a cornercorner with one O(5)Nd4 tetrahedra,  a cornercorner with one O(6)Nd4 tetrahedra, corners with four equivalent O(9)Nd3Ru trigonal pyramids,  an edgeedge with one O(5)Nd4 tetrahedra, and  an edgeedge with one O(6)Nd4 tetrahedra. In the third O site, O(10) is bonded in a 3-coordinate geometry to one Nd(2), one Nd(4), one Nd(6), and one Ru(2) atom. In the fourth O site, O(1) is bonded in a 4-coordinate geometry to one Nd(3), one Nd(4), and two equivalent Ru(1) atoms. In the fifth O site, O(2) is bonded in a 4-coordinate geometry to one Nd(5), one Nd(6), and two equivalent Ru(2) atoms. In the sixth O site, O(3) is bonded to one Nd(3), one Nd(6), and two equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with two equivalent O(3)Nd4 tetrahedra, corners with two equivalent O(4)Nd4 tetrahedra, corners with two equivalent O(6)Nd4 tetrahedra, corners with two equivalent O(8)Nd3Ru trigonal pyramids, corners with two equivalent O(9)Nd3Ru trigonal pyramids,  an edgeedge with one O(4)Nd4 tetrahedra, and edges with two equivalent O(8)Nd3Ru trigonal pyramids. In the seventh O site, O(4) is bonded to one Nd(4), one Nd(5), and two equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with two equivalent O(3)Nd4 tetrahedra, corners with two equivalent O(4)Nd4 tetrahedra, corners with two equivalent O(5)Nd4 tetrahedra, corners with two equivalent O(8)Nd3Ru trigonal pyramids, corners with two equivalent O(9)Nd3Ru trigonal pyramids,  an edgeedge with one O(3)Nd4 tetrahedra, and edges with two equivalent O(8)Nd3Ru trigonal pyramids. In the eighth O site, O(5) is bonded to one Nd(4), one Nd(5), and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with two equivalent O(4)Nd4 tetrahedra, corners with two equivalent O(5)Nd4 tetrahedra, corners with two equivalent O(6)Nd4 tetrahedra, corners with two equivalent O(8)Nd3Ru trigonal pyramids, corners with two equivalent O(9)Nd3Ru trigonal pyramids,  an edgeedge with one O(6)Nd4 tetrahedra, and edges with two equivalent O(9)Nd3Ru trigonal pyramids. In the ninth O site, O(6) is bonded to one Nd(3), one Nd(6), and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with two equivalent O(3)Nd4 tetrahedra, corners with two equivalent O(5)Nd4 tetrahedra, corners with two equivalent O(6)Nd4 tetrahedra, corners with two equivalent O(8)Nd3Ru trigonal pyramids, corners with two equivalent O(9)Nd3Ru trigonal pyramids,  an edgeedge with one O(5)Nd4 tetrahedra, and edges with two equivalent O(9)Nd3Ru trigonal pyramids. In the tenth O site, O(7) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(3), one Nd(5), and one Ru(1) atom.