The structure described by Ca3(Ru2O7)2 crystallizes in the trigonal R-3m space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms to form distorted CaO8 hexagonal bipyramids that share edges with four equivalent Ca(1)O8 hexagonal bipyramids, edges with two equivalent Ru(1)O6 octahedra, and edges with four equivalent Ru(2)O6 octahedra. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to six equivalent O(2) atoms to form RuO6 octahedra that share corners with six equivalent Ru(2)O6 octahedra and edges with six equivalent Ca(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. In the second Ru site, Ru(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form RuO6 octahedra that share corners with two equivalent Ru(1)O6 octahedra, corners with four equivalent Ru(2)O6 octahedra, and edges with four equivalent Ca(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 40-43°. There are three inequivalent O sites. In the first O site, O(3) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(1) atoms. In the second O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1) and two equivalent Ru(2) atoms. In the third O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Ru(1), and one Ru(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3(Ru2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.276
_cell_length_b   7.255
_cell_length_c   7.276
_cell_angle_alpha   90.000
_cell_angle_beta   60.000
_cell_angle_gamma   120.098
_symmetry_Int_Tables_number   1
_cell_volume   271.176
_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  0.500  0.500  0.500  1.0
  Ca  Ca1  1  0.000  0.500  0.000  1.0
  Ca  Ca2  1  0.000  0.500  0.500  1.0
  Ru  Ru3  1  0.500  0.500  0.000  1.0
  Ru  Ru4  1  0.500  0.000  0.000  1.0
  Ru  Ru5  1  0.000  0.000  0.500  1.0
  Ru  Ru6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.873  0.931  0.314  1.0
  O  O8  1  0.640  0.321  0.930  1.0
  O  O9  1  0.244  0.931  0.942  1.0
  O  O10  1  0.251  0.321  0.319  1.0
  O  O11  1  0.251  0.321  0.930  1.0
  O  O12  1  0.244  0.931  0.314  1.0
  O  O13  1  0.127  0.069  0.686  1.0
  O  O14  1  0.360  0.679  0.070  1.0
  O  O15  1  0.756  0.069  0.058  1.0
  O  O16  1  0.749  0.679  0.681  1.0
  O  O17  1  0.749  0.679  0.070  1.0
  O  O18  1  0.756  0.069  0.686  1.0
  O  O19  1  0.760  0.390  0.370  1.0
  O  O20  1  0.240  0.610  0.630  1.0
[/CIF]
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The structure described by Ca3(Ru2O7)2 crystallizes in the trigonal R-3m space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms to form distorted CaO8 hexagonal bipyramids that share edges with four equivalent Ca(1)O8 hexagonal bipyramids, edges with two equivalent Ru(1)O6 octahedra, and edges with four equivalent Ru(2)O6 octahedra. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to six equivalent O(2) atoms to form RuO6 octahedra that share corners with six equivalent Ru(2)O6 octahedra and edges with six equivalent Ca(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. In the second Ru site, Ru(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form RuO6 octahedra that share corners with two equivalent Ru(1)O6 octahedra, corners with four equivalent Ru(2)O6 octahedra, and edges with four equivalent Ca(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 40-43°. There are three inequivalent O sites. In the first O site, O(3) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(1) atoms. In the second O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1) and two equivalent Ru(2) atoms. In the third O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Ru(1), and one Ru(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3(Ru2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.276
_cell_length_b   7.255
_cell_length_c   7.276
_cell_angle_alpha   90.000
_cell_angle_beta   60.000
_cell_angle_gamma   120.098
_symmetry_Int_Tables_number   1
_cell_volume   271.176
_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  0.500  0.500  0.500  1.0
  Ca  Ca1  1  0.000  0.500  0.000  1.0
  Ca  Ca2  1  0.000  0.500  0.500  1.0
  Ru  Ru3  1  0.500  0.500  0.000  1.0
  Ru  Ru4  1  0.500  0.000  0.000  1.0
  Ru  Ru5  1  0.000  0.000  0.500  1.0
  Ru  Ru6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.873  0.931  0.314  1.0
  O  O8  1  0.640  0.321  0.930  1.0
  O  O9  1  0.244  0.931  0.942  1.0
  O  O10  1  0.251  0.321  0.319  1.0
  O  O11  1  0.251  0.321  0.930  1.0
  O  O12  1  0.244  0.931  0.314  1.0
  O  O13  1  0.127  0.069  0.686  1.0
  O  O14  1  0.360  0.679  0.070  1.0
  O  O15  1  0.756  0.069  0.058  1.0
  O  O16  1  0.749  0.679  0.681  1.0
  O  O17  1  0.749  0.679  0.070  1.0
  O  O18  1  0.756  0.069  0.686  1.0
  O  O19  1  0.760  0.390  0.370  1.0
  O  O20  1  0.240  0.610  0.630  1.0
[/CIF]
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