The material described by 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. is represented by the CIF card [CIF]
data_Nd3RuO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.509
_cell_length_b   7.610
_cell_length_c   10.972
_cell_angle_alpha   90.000
_cell_angle_beta   90.145
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   626.931
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Nd  Nd0  1  0.000  0.500  0.000  1.0
  Nd  Nd1  1  0.000  0.000  0.000  1.0
  Nd  Nd2  1  0.500  0.500  0.500  1.0
  Nd  Nd3  1  0.500  0.000  0.500  1.0
  Nd  Nd4  1  0.309  0.250  0.224  1.0
  Nd  Nd5  1  0.691  0.750  0.776  1.0
  Nd  Nd6  1  0.301  0.250  0.782  1.0
  Nd  Nd7  1  0.699  0.750  0.218  1.0
  Nd  Nd8  1  0.804  0.250  0.718  1.0
  Nd  Nd9  1  0.196  0.750  0.282  1.0
  Nd  Nd10  1  0.807  0.250  0.275  1.0
  Nd  Nd11  1  0.193  0.750  0.725  1.0
  Ru  Ru12  1  0.500  0.500  0.000  1.0
  Ru  Ru13  1  0.500  0.000  0.000  1.0
  Ru  Ru14  1  0.000  0.500  0.500  1.0
  Ru  Ru15  1  0.000  0.000  0.500  1.0
  O  O16  1  0.416  0.250  0.004  1.0
  O  O17  1  0.584  0.750  0.996  1.0
  O  O18  1  0.918  0.250  0.494  1.0
  O  O19  1  0.082  0.750  0.506  1.0
  O  O20  1  0.032  0.250  0.133  1.0
  O  O21  1  0.968  0.750  0.867  1.0
  O  O22  1  0.019  0.250  0.869  1.0
  O  O23  1  0.981  0.750  0.131  1.0
  O  O24  1  0.517  0.250  0.632  1.0
  O  O25  1  0.483  0.750  0.368  1.0
  O  O26  1  0.533  0.250  0.369  1.0
  O  O27  1  0.467  0.750  0.631  1.0
  O  O28  1  0.321  0.540  0.129  1.0
  O  O29  1  0.679  0.040  0.871  1.0
  O  O30  1  0.679  0.460  0.871  1.0
  O  O31  1  0.321  0.960  0.129  1.0
  O  O32  1  0.309  0.539  0.878  1.0
  O  O33  1  0.691  0.039  0.122  1.0
  O  O34  1  0.691  0.461  0.122  1.0
  O  O35  1  0.309  0.961  0.878  1.0
  O  O36  1  0.799  0.537  0.616  1.0
  O  O37  1  0.201  0.037  0.384  1.0
  O  O38  1  0.201  0.463  0.384  1.0
  O  O39  1  0.799  0.963  0.616  1.0
  O  O40  1  0.835  0.543  0.364  1.0
  O  O41  1  0.165  0.043  0.636  1.0
  O  O42  1  0.165  0.457  0.636  1.0
  O  O43  1  0.835  0.957  0.364  1.0
[/CIF]
.
The material described by 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. is represented by the CIF card [CIF]
data_Nd3RuO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.509
_cell_length_b   7.610
_cell_length_c   10.972
_cell_angle_alpha   90.000
_cell_angle_beta   90.145
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   626.931
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Nd  Nd0  1  0.000  0.500  0.000  1.0
  Nd  Nd1  1  0.000  0.000  0.000  1.0
  Nd  Nd2  1  0.500  0.500  0.500  1.0
  Nd  Nd3  1  0.500  0.000  0.500  1.0
  Nd  Nd4  1  0.309  0.250  0.224  1.0
  Nd  Nd5  1  0.691  0.750  0.776  1.0
  Nd  Nd6  1  0.301  0.250  0.782  1.0
  Nd  Nd7  1  0.699  0.750  0.218  1.0
  Nd  Nd8  1  0.804  0.250  0.718  1.0
  Nd  Nd9  1  0.196  0.750  0.282  1.0
  Nd  Nd10  1  0.807  0.250  0.275  1.0
  Nd  Nd11  1  0.193  0.750  0.725  1.0
  Ru  Ru12  1  0.500  0.500  0.000  1.0
  Ru  Ru13  1  0.500  0.000  0.000  1.0
  Ru  Ru14  1  0.000  0.500  0.500  1.0
  Ru  Ru15  1  0.000  0.000  0.500  1.0
  O  O16  1  0.416  0.250  0.004  1.0
  O  O17  1  0.584  0.750  0.996  1.0
  O  O18  1  0.918  0.250  0.494  1.0
  O  O19  1  0.082  0.750  0.506  1.0
  O  O20  1  0.032  0.250  0.133  1.0
  O  O21  1  0.968  0.750  0.867  1.0
  O  O22  1  0.019  0.250  0.869  1.0
  O  O23  1  0.981  0.750  0.131  1.0
  O  O24  1  0.517  0.250  0.632  1.0
  O  O25  1  0.483  0.750  0.368  1.0
  O  O26  1  0.533  0.250  0.369  1.0
  O  O27  1  0.467  0.750  0.631  1.0
  O  O28  1  0.321  0.540  0.129  1.0
  O  O29  1  0.679  0.040  0.871  1.0
  O  O30  1  0.679  0.460  0.871  1.0
  O  O31  1  0.321  0.960  0.129  1.0
  O  O32  1  0.309  0.539  0.878  1.0
  O  O33  1  0.691  0.039  0.122  1.0
  O  O34  1  0.691  0.461  0.122  1.0
  O  O35  1  0.309  0.961  0.878  1.0
  O  O36  1  0.799  0.537  0.616  1.0
  O  O37  1  0.201  0.037  0.384  1.0
  O  O38  1  0.201  0.463  0.384  1.0
  O  O39  1  0.799  0.963  0.616  1.0
  O  O40  1  0.835  0.543  0.364  1.0
  O  O41  1  0.165  0.043  0.636  1.0
  O  O42  1  0.165  0.457  0.636  1.0
  O  O43  1  0.835  0.957  0.364  1.0
[/CIF]
.