The compound described by Ba4NdRu3O12 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(1), two equivalent O(2), three equivalent O(3), and six equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ru(2)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one Nd(1)O6 octahedra, faces with three equivalent Ru(1)O6 octahedra, and faces with three equivalent Ru(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. In the second Ba site, Ba(2) is bonded to one O(3), two equivalent O(4), three equivalent O(1), and six equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ru(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Nd(1)O6 octahedra, and faces with four equivalent Ru(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. Nd(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NdO6 octahedra that share corners with six equivalent Ru(2)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form RuO6 octahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ru(2)O6 octahedra. In the second Ru site, Ru(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form RuO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Nd(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, and  a faceface with one Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), one Nd(1), and one Ru(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), three equivalent Ba(2), one Nd(1), and one Ru(2) atom. In the third O site, O(3) is bonded to one Ba(2), three equivalent Ba(1), one Ru(1), and one Ru(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fourth O site, O(4) is bonded to one Ba(2), three equivalent Ba(1), one Ru(1), and one Ru(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF card [CIF]
data_Ba4Nd(RuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.993
_cell_length_b   5.993
_cell_length_c   10.645
_cell_angle_alpha   72.592
_cell_angle_beta   72.592
_cell_angle_gamma   59.976
_symmetry_Int_Tables_number   1
_cell_volume   310.653
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.870  0.870  0.392  1.0
  Ba  Ba1  1  0.130  0.130  0.608  1.0
  Ba  Ba2  1  0.280  0.280  0.153  1.0
  Ba  Ba3  1  0.720  0.720  0.847  1.0
  Nd  Nd4  1  0.000  0.000  0.000  1.0
  Ru  Ru5  1  0.500  0.500  0.500  1.0
  Ru  Ru6  1  0.580  0.580  0.245  1.0
  Ru  Ru7  1  0.420  0.420  0.755  1.0
  O  O8  1  0.769  0.769  0.125  1.0
  O  O9  1  0.231  0.231  0.875  1.0
  O  O10  1  0.298  0.765  0.142  1.0
  O  O11  1  0.702  0.235  0.858  1.0
  O  O12  1  0.235  0.702  0.858  1.0
  O  O13  1  0.765  0.298  0.142  1.0
  O  O14  1  0.618  0.618  0.617  1.0
  O  O15  1  0.382  0.382  0.383  1.0
  O  O16  1  0.150  0.613  0.628  1.0
  O  O17  1  0.850  0.387  0.372  1.0
  O  O18  1  0.387  0.850  0.372  1.0
  O  O19  1  0.613  0.150  0.628  1.0
[/CIF]
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The compound described by Ba4NdRu3O12 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(1), two equivalent O(2), three equivalent O(3), and six equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ru(2)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one Nd(1)O6 octahedra, faces with three equivalent Ru(1)O6 octahedra, and faces with three equivalent Ru(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. In the second Ba site, Ba(2) is bonded to one O(3), two equivalent O(4), three equivalent O(1), and six equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ru(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Nd(1)O6 octahedra, and faces with four equivalent Ru(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. Nd(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NdO6 octahedra that share corners with six equivalent Ru(2)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form RuO6 octahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ru(2)O6 octahedra. In the second Ru site, Ru(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form RuO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Nd(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, and  a faceface with one Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), one Nd(1), and one Ru(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), three equivalent Ba(2), one Nd(1), and one Ru(2) atom. In the third O site, O(3) is bonded to one Ba(2), three equivalent Ba(1), one Ru(1), and one Ru(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fourth O site, O(4) is bonded to one Ba(2), three equivalent Ba(1), one Ru(1), and one Ru(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF card [CIF]
data_Ba4Nd(RuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.993
_cell_length_b   5.993
_cell_length_c   10.645
_cell_angle_alpha   72.592
_cell_angle_beta   72.592
_cell_angle_gamma   59.976
_symmetry_Int_Tables_number   1
_cell_volume   310.653
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.870  0.870  0.392  1.0
  Ba  Ba1  1  0.130  0.130  0.608  1.0
  Ba  Ba2  1  0.280  0.280  0.153  1.0
  Ba  Ba3  1  0.720  0.720  0.847  1.0
  Nd  Nd4  1  0.000  0.000  0.000  1.0
  Ru  Ru5  1  0.500  0.500  0.500  1.0
  Ru  Ru6  1  0.580  0.580  0.245  1.0
  Ru  Ru7  1  0.420  0.420  0.755  1.0
  O  O8  1  0.769  0.769  0.125  1.0
  O  O9  1  0.231  0.231  0.875  1.0
  O  O10  1  0.298  0.765  0.142  1.0
  O  O11  1  0.702  0.235  0.858  1.0
  O  O12  1  0.235  0.702  0.858  1.0
  O  O13  1  0.765  0.298  0.142  1.0
  O  O14  1  0.618  0.618  0.617  1.0
  O  O15  1  0.382  0.382  0.383  1.0
  O  O16  1  0.150  0.613  0.628  1.0
  O  O17  1  0.850  0.387  0.372  1.0
  O  O18  1  0.387  0.850  0.372  1.0
  O  O19  1  0.613  0.150  0.628  1.0
[/CIF]
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