The material structure described by Ca2MnRuO6 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. Ru(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form RuO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ca(1), one Mn(1), and one Ru(1) atom to form distorted OCa3MnRu trigonal bipyramids that share corners with four equivalent O(3)Ca2MnRu tetrahedra, corners with six equivalent O(1)Ca3MnRu trigonal bipyramids, edges with three equivalent O(3)Ca2MnRu tetrahedra, and  an edgeedge with one O(1)Ca3MnRu trigonal bipyramid. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Mn(1), and one Ru(1) atom. In the third O site, O(3) is bonded to two equivalent Ca(1), one Mn(1), and one Ru(1) atom to form distorted OCa2MnRu tetrahedra that share corners with four equivalent O(3)Ca2MnRu tetrahedra, corners with four equivalent O(1)Ca3MnRu trigonal bipyramids, and edges with three equivalent O(1)Ca3MnRu trigonal bipyramids. is represented by the CIF card [CIF]
data_Ca2MnRuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.674
_cell_length_b   5.514
_cell_length_c   9.279
_cell_angle_alpha   54.307
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   235.788
_cell_formula_units_Z   2
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  0.444  0.262  0.749  1.0
  Ca  Ca1  1  0.944  0.738  0.751  1.0
  Ca  Ca2  1  0.556  0.738  0.251  1.0
  Ca  Ca3  1  0.056  0.262  0.249  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  Ru  Ru6  1  0.000  0.500  0.500  1.0
  Ru  Ru7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.713  0.644  0.548  1.0
  O  O9  1  0.213  0.356  0.952  1.0
  O  O10  1  0.305  0.742  0.048  1.0
  O  O11  1  0.805  0.258  0.452  1.0
  O  O12  1  0.287  0.356  0.452  1.0
  O  O13  1  0.787  0.644  0.048  1.0
  O  O14  1  0.695  0.258  0.952  1.0
  O  O15  1  0.195  0.742  0.548  1.0
  O  O16  1  0.030  0.152  0.753  1.0
  O  O17  1  0.530  0.848  0.747  1.0
  O  O18  1  0.970  0.848  0.247  1.0
  O  O19  1  0.470  0.152  0.253  1.0
[/CIF]
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The material structure described by Ca2MnRuO6 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. Ru(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form RuO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ca(1), one Mn(1), and one Ru(1) atom to form distorted OCa3MnRu trigonal bipyramids that share corners with four equivalent O(3)Ca2MnRu tetrahedra, corners with six equivalent O(1)Ca3MnRu trigonal bipyramids, edges with three equivalent O(3)Ca2MnRu tetrahedra, and  an edgeedge with one O(1)Ca3MnRu trigonal bipyramid. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Mn(1), and one Ru(1) atom. In the third O site, O(3) is bonded to two equivalent Ca(1), one Mn(1), and one Ru(1) atom to form distorted OCa2MnRu tetrahedra that share corners with four equivalent O(3)Ca2MnRu tetrahedra, corners with four equivalent O(1)Ca3MnRu trigonal bipyramids, and edges with three equivalent O(1)Ca3MnRu trigonal bipyramids. is represented by the CIF card [CIF]
data_Ca2MnRuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.674
_cell_length_b   5.514
_cell_length_c   9.279
_cell_angle_alpha   54.307
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   235.788
_cell_formula_units_Z   2
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  0.444  0.262  0.749  1.0
  Ca  Ca1  1  0.944  0.738  0.751  1.0
  Ca  Ca2  1  0.556  0.738  0.251  1.0
  Ca  Ca3  1  0.056  0.262  0.249  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  Ru  Ru6  1  0.000  0.500  0.500  1.0
  Ru  Ru7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.713  0.644  0.548  1.0
  O  O9  1  0.213  0.356  0.952  1.0
  O  O10  1  0.305  0.742  0.048  1.0
  O  O11  1  0.805  0.258  0.452  1.0
  O  O12  1  0.287  0.356  0.452  1.0
  O  O13  1  0.787  0.644  0.048  1.0
  O  O14  1  0.695  0.258  0.952  1.0
  O  O15  1  0.195  0.742  0.548  1.0
  O  O16  1  0.030  0.152  0.753  1.0
  O  O17  1  0.530  0.848  0.747  1.0
  O  O18  1  0.970  0.848  0.247  1.0
  O  O19  1  0.470  0.152  0.253  1.0
[/CIF]
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