The compound described by CaMn3RuCu3O12 crystallizes in the trigonal R-3 space group. Ca(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form CaO12 cuboctahedra that share faces with two equivalent Ru(1)O6 octahedra and faces with six equivalent Mn(1)O6 octahedra. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Ru(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 43-44°. Ru(1) is bonded to six equivalent O(1) atoms to form RuO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Mn(1), one Ru(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OCaMnCuRu tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent Mn(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_CaMn3Cu3RuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.404
_cell_length_b   6.480
_cell_length_c   6.479
_cell_angle_alpha   70.386
_cell_angle_beta   109.294
_cell_angle_gamma   70.735
_symmetry_Int_Tables_number   1
_cell_volume   207.549
_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
  Ca  Ca0  1  0.000  0.000  1.000  1.0
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  Mn  Mn2  1  0.000  1.000  0.500  1.0
  Mn  Mn3  1  1.000  0.500  0.000  1.0
  Cu  Cu4  1  1.000  0.500  0.500  1.0
  Cu  Cu5  1  0.500  1.000  0.500  1.0
  Cu  Cu6  1  0.500  0.500  1.000  1.0
  Ru  Ru7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.827  0.698  0.140  1.0
  O  O9  1  0.173  0.302  0.860  1.0
  O  O10  1  0.526  0.161  0.699  1.0
  O  O11  1  0.474  0.839  0.301  1.0
  O  O12  1  0.312  0.860  0.838  1.0
  O  O13  1  0.688  0.140  0.162  1.0
  O  O14  1  0.181  0.680  0.486  1.0
  O  O15  1  0.819  0.320  0.514  1.0
  O  O16  1  0.861  0.834  0.680  1.0
  O  O17  1  0.139  0.166  0.320  1.0
  O  O18  1  0.305  0.515  0.166  1.0
  O  O19  1  0.695  0.485  0.834  1.0
[/CIF]
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The compound described by CaMn3RuCu3O12 crystallizes in the trigonal R-3 space group. Ca(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form CaO12 cuboctahedra that share faces with two equivalent Ru(1)O6 octahedra and faces with six equivalent Mn(1)O6 octahedra. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Ru(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 43-44°. Ru(1) is bonded to six equivalent O(1) atoms to form RuO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Mn(1), one Ru(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OCaMnCuRu tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent Mn(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_CaMn3Cu3RuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.404
_cell_length_b   6.480
_cell_length_c   6.479
_cell_angle_alpha   70.386
_cell_angle_beta   109.294
_cell_angle_gamma   70.735
_symmetry_Int_Tables_number   1
_cell_volume   207.549
_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
  Ca  Ca0  1  0.000  0.000  1.000  1.0
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  Mn  Mn2  1  0.000  1.000  0.500  1.0
  Mn  Mn3  1  1.000  0.500  0.000  1.0
  Cu  Cu4  1  1.000  0.500  0.500  1.0
  Cu  Cu5  1  0.500  1.000  0.500  1.0
  Cu  Cu6  1  0.500  0.500  1.000  1.0
  Ru  Ru7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.827  0.698  0.140  1.0
  O  O9  1  0.173  0.302  0.860  1.0
  O  O10  1  0.526  0.161  0.699  1.0
  O  O11  1  0.474  0.839  0.301  1.0
  O  O12  1  0.312  0.860  0.838  1.0
  O  O13  1  0.688  0.140  0.162  1.0
  O  O14  1  0.181  0.680  0.486  1.0
  O  O15  1  0.819  0.320  0.514  1.0
  O  O16  1  0.861  0.834  0.680  1.0
  O  O17  1  0.139  0.166  0.320  1.0
  O  O18  1  0.305  0.515  0.166  1.0
  O  O19  1  0.695  0.485  0.834  1.0
[/CIF]
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