The compound described by CaMn2Cu3(RuO6)2 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms to form CaO12 cuboctahedra that share faces with four equivalent Mn(1)O6 octahedra and faces with four equivalent Ru(1)O6 octahedra. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Ru(1)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. Ru(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form RuO6 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°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to four equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Mn(1), one Ru(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Mn(1), and one Cu(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ru(1), and one Cu(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Mn(1), one Ru(1), and one Cu(3) atom. is represented by the CIF card [CIF]
data_CaMn2Cu3(RuO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.473
_cell_length_b   6.473
_cell_length_c   7.522
_cell_angle_alpha   54.725
_cell_angle_beta   54.725
_cell_angle_gamma   69.839
_symmetry_Int_Tables_number   1
_cell_volume   210.050
_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  0.000  1.0
  Mn  Mn1  1  0.000  0.500  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  Cu  Cu4  1  0.000  0.000  0.500  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  Ru  Ru6  1  0.000  0.500  0.000  1.0
  Ru  Ru7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.698  0.314  0.163  1.0
  O  O9  1  0.686  0.302  0.837  1.0
  O  O10  1  0.314  0.698  0.163  1.0
  O  O11  1  0.302  0.686  0.837  1.0
  O  O12  1  0.829  0.829  0.480  1.0
  O  O13  1  0.171  0.171  0.138  1.0
  O  O14  1  0.829  0.829  0.862  1.0
  O  O15  1  0.171  0.171  0.520  1.0
  O  O16  1  0.521  0.861  0.301  1.0
  O  O17  1  0.861  0.521  0.301  1.0
  O  O18  1  0.139  0.479  0.699  1.0
  O  O19  1  0.479  0.139  0.699  1.0
[/CIF]
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The compound described by CaMn2Cu3(RuO6)2 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms to form CaO12 cuboctahedra that share faces with four equivalent Mn(1)O6 octahedra and faces with four equivalent Ru(1)O6 octahedra. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Ru(1)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. Ru(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form RuO6 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°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to four equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Mn(1), one Ru(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Mn(1), and one Cu(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ru(1), and one Cu(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Mn(1), one Ru(1), and one Cu(3) atom. is represented by the CIF card [CIF]
data_CaMn2Cu3(RuO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.473
_cell_length_b   6.473
_cell_length_c   7.522
_cell_angle_alpha   54.725
_cell_angle_beta   54.725
_cell_angle_gamma   69.839
_symmetry_Int_Tables_number   1
_cell_volume   210.050
_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  0.000  1.0
  Mn  Mn1  1  0.000  0.500  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  Cu  Cu4  1  0.000  0.000  0.500  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  Ru  Ru6  1  0.000  0.500  0.000  1.0
  Ru  Ru7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.698  0.314  0.163  1.0
  O  O9  1  0.686  0.302  0.837  1.0
  O  O10  1  0.314  0.698  0.163  1.0
  O  O11  1  0.302  0.686  0.837  1.0
  O  O12  1  0.829  0.829  0.480  1.0
  O  O13  1  0.171  0.171  0.138  1.0
  O  O14  1  0.829  0.829  0.862  1.0
  O  O15  1  0.171  0.171  0.520  1.0
  O  O16  1  0.521  0.861  0.301  1.0
  O  O17  1  0.861  0.521  0.301  1.0
  O  O18  1  0.139  0.479  0.699  1.0
  O  O19  1  0.479  0.139  0.699  1.0
[/CIF]
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