The compound described by Ba7Ru4O15Cl2 crystallizes in the trigonal R-3m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2), three equivalent O(3), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with nine equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, faces with three equivalent Ru(1)O6 octahedra, and faces with four equivalent Ru(2)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to three equivalent O(1), six equivalent O(2), and one Cl(1) atom. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to three equivalent O(2) and four equivalent Cl(1) atoms. In the fourth Ba site, Ba(4) is bonded to six equivalent O(1) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(4)O12 cuboctahedra, corners with six equivalent Ru(1)O6 octahedra, faces with six equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ru(2)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form RuO6 octahedra that share corners with three equivalent Ba(4)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Ru(2)O6 octahedra. In the second Ru site, Ru(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form RuO6 octahedra that share corners with three equivalent Ru(2)O6 octahedra, faces with three equivalent Ba(4)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Ru(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), one Ba(4), two equivalent Ba(1), one Ru(1), and one Ru(2) atom to form distorted OBa4Ru2 octahedra that share corners with five equivalent O(3)Ba4Ru2 octahedra, corners with nine equivalent O(1)Ba4Ru2 octahedra,  a cornercorner with one Cl(1)Ba5 trigonal bipyramid, edges with two equivalent O(3)Ba4Ru2 octahedra, faces with two equivalent O(3)Ba4Ru2 octahedra, and faces with four equivalent O(1)Ba4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Ru(1) atom. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ba(4), and two equivalent Ru(2) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. Cl(1) is bonded to one Ba(2) and four equivalent Ba(3) atoms to form distorted ClBa5 trigonal bipyramids that share corners with three equivalent O(1)Ba4Ru2 octahedra, corners with six equivalent Cl(1)Ba5 trigonal bipyramids, and edges with three equivalent Cl(1)Ba5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba7Ru4Cl2O15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.742
_cell_length_b   17.742
_cell_length_c   17.742
_cell_angle_alpha   19.097
_cell_angle_beta   19.097
_cell_angle_gamma   19.097
_symmetry_Int_Tables_number   1
_cell_volume   522.463
_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  0.714  0.714  0.714  1.0
  Ba  Ba1  1  0.084  0.084  0.084  1.0
  Ba  Ba2  1  0.206  0.206  0.206  1.0
  Ba  Ba3  1  0.916  0.916  0.916  1.0
  Ba  Ba4  1  0.286  0.286  0.286  1.0
  Ba  Ba5  1  0.000  0.000  0.000  1.0
  Ba  Ba6  1  0.794  0.794  0.794  1.0
  Ru  Ru7  1  0.406  0.406  0.406  1.0
  Ru  Ru8  1  0.646  0.646  0.646  1.0
  Ru  Ru9  1  0.594  0.594  0.594  1.0
  Ru  Ru10  1  0.354  0.354  0.354  1.0
  Cl  Cl11  1  0.856  0.856  0.856  1.0
  Cl  Cl12  1  0.144  0.144  0.144  1.0
  O  O13  1  0.316  0.774  0.774  1.0
  O  O14  1  0.585  0.585  0.104  1.0
  O  O15  1  0.896  0.415  0.415  1.0
  O  O16  1  0.585  0.104  0.585  1.0
  O  O17  1  0.415  0.415  0.896  1.0
  O  O18  1  0.684  0.226  0.226  1.0
  O  O19  1  0.104  0.585  0.585  1.0
  O  O20  1  0.500  0.000  0.500  1.0
  O  O21  1  0.226  0.684  0.226  1.0
  O  O22  1  0.774  0.316  0.774  1.0
  O  O23  1  0.226  0.226  0.684  1.0
  O  O24  1  0.415  0.896  0.415  1.0
  O  O25  1  0.774  0.774  0.316  1.0
  O  O26  1  0.000  0.500  0.500  1.0
  O  O27  1  0.500  0.500  0.000  1.0
[/CIF]
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The compound described by Ba7Ru4O15Cl2 crystallizes in the trigonal R-3m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2), three equivalent O(3), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with nine equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, faces with three equivalent Ru(1)O6 octahedra, and faces with four equivalent Ru(2)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to three equivalent O(1), six equivalent O(2), and one Cl(1) atom. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to three equivalent O(2) and four equivalent Cl(1) atoms. In the fourth Ba site, Ba(4) is bonded to six equivalent O(1) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(4)O12 cuboctahedra, corners with six equivalent Ru(1)O6 octahedra, faces with six equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ru(2)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form RuO6 octahedra that share corners with three equivalent Ba(4)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Ru(2)O6 octahedra. In the second Ru site, Ru(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form RuO6 octahedra that share corners with three equivalent Ru(2)O6 octahedra, faces with three equivalent Ba(4)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Ru(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), one Ba(4), two equivalent Ba(1), one Ru(1), and one Ru(2) atom to form distorted OBa4Ru2 octahedra that share corners with five equivalent O(3)Ba4Ru2 octahedra, corners with nine equivalent O(1)Ba4Ru2 octahedra,  a cornercorner with one Cl(1)Ba5 trigonal bipyramid, edges with two equivalent O(3)Ba4Ru2 octahedra, faces with two equivalent O(3)Ba4Ru2 octahedra, and faces with four equivalent O(1)Ba4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Ru(1) atom. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ba(4), and two equivalent Ru(2) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. Cl(1) is bonded to one Ba(2) and four equivalent Ba(3) atoms to form distorted ClBa5 trigonal bipyramids that share corners with three equivalent O(1)Ba4Ru2 octahedra, corners with six equivalent Cl(1)Ba5 trigonal bipyramids, and edges with three equivalent Cl(1)Ba5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba7Ru4Cl2O15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.742
_cell_length_b   17.742
_cell_length_c   17.742
_cell_angle_alpha   19.097
_cell_angle_beta   19.097
_cell_angle_gamma   19.097
_symmetry_Int_Tables_number   1
_cell_volume   522.463
_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  0.714  0.714  0.714  1.0
  Ba  Ba1  1  0.084  0.084  0.084  1.0
  Ba  Ba2  1  0.206  0.206  0.206  1.0
  Ba  Ba3  1  0.916  0.916  0.916  1.0
  Ba  Ba4  1  0.286  0.286  0.286  1.0
  Ba  Ba5  1  0.000  0.000  0.000  1.0
  Ba  Ba6  1  0.794  0.794  0.794  1.0
  Ru  Ru7  1  0.406  0.406  0.406  1.0
  Ru  Ru8  1  0.646  0.646  0.646  1.0
  Ru  Ru9  1  0.594  0.594  0.594  1.0
  Ru  Ru10  1  0.354  0.354  0.354  1.0
  Cl  Cl11  1  0.856  0.856  0.856  1.0
  Cl  Cl12  1  0.144  0.144  0.144  1.0
  O  O13  1  0.316  0.774  0.774  1.0
  O  O14  1  0.585  0.585  0.104  1.0
  O  O15  1  0.896  0.415  0.415  1.0
  O  O16  1  0.585  0.104  0.585  1.0
  O  O17  1  0.415  0.415  0.896  1.0
  O  O18  1  0.684  0.226  0.226  1.0
  O  O19  1  0.104  0.585  0.585  1.0
  O  O20  1  0.500  0.000  0.500  1.0
  O  O21  1  0.226  0.684  0.226  1.0
  O  O22  1  0.774  0.316  0.774  1.0
  O  O23  1  0.226  0.226  0.684  1.0
  O  O24  1  0.415  0.896  0.415  1.0
  O  O25  1  0.774  0.774  0.316  1.0
  O  O26  1  0.000  0.500  0.500  1.0
  O  O27  1  0.500  0.500  0.000  1.0
[/CIF]
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