The material structure described by CaCu3Ga2(RuO6)2 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form CaO12 cuboctahedra that share faces with four equivalent Ru(1)O6 octahedra and faces with four equivalent Ga(1)O6 octahedra. Ru(1) is bonded to two equivalent O(2), 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 Ga(1)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 42-43°. 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(3) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(4) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Ga(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form GaO6 octahedra that share corners with two equivalent Ga(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 range from 42-43°. 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 Cu(3), and two equivalent Ga(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ru(1), and one Cu(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ru(1), one Cu(1), and one Ga(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Ru(1), one Cu(2), and one Ga(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaGa2Cu3(RuO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.445
_cell_length_b   6.445
_cell_length_c   7.472
_cell_angle_alpha   54.790
_cell_angle_beta   54.790
_cell_angle_gamma   70.197
_symmetry_Int_Tables_number   1
_cell_volume   207.210
_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
  Ga  Ga1  1  0.500  0.000  0.500  1.0
  Ga  Ga2  1  0.000  0.500  0.500  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  Cu  Cu4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.000  0.000  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  0.828  0.828  0.479  1.0
  O  O9  1  0.172  0.172  0.521  1.0
  O  O10  1  0.827  0.827  0.865  1.0
  O  O11  1  0.173  0.173  0.135  1.0
  O  O12  1  0.305  0.690  0.831  1.0
  O  O13  1  0.695  0.310  0.169  1.0
  O  O14  1  0.690  0.305  0.831  1.0
  O  O15  1  0.310  0.695  0.169  1.0
  O  O16  1  0.136  0.482  0.694  1.0
  O  O17  1  0.864  0.518  0.306  1.0
  O  O18  1  0.518  0.864  0.306  1.0
  O  O19  1  0.482  0.136  0.694  1.0
[/CIF]
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The material structure described by CaCu3Ga2(RuO6)2 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form CaO12 cuboctahedra that share faces with four equivalent Ru(1)O6 octahedra and faces with four equivalent Ga(1)O6 octahedra. Ru(1) is bonded to two equivalent O(2), 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 Ga(1)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 42-43°. 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(3) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(4) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Ga(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form GaO6 octahedra that share corners with two equivalent Ga(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 range from 42-43°. 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 Cu(3), and two equivalent Ga(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ru(1), and one Cu(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ru(1), one Cu(1), and one Ga(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Ru(1), one Cu(2), and one Ga(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaGa2Cu3(RuO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.445
_cell_length_b   6.445
_cell_length_c   7.472
_cell_angle_alpha   54.790
_cell_angle_beta   54.790
_cell_angle_gamma   70.197
_symmetry_Int_Tables_number   1
_cell_volume   207.210
_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
  Ga  Ga1  1  0.500  0.000  0.500  1.0
  Ga  Ga2  1  0.000  0.500  0.500  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  Cu  Cu4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.000  0.000  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  0.828  0.828  0.479  1.0
  O  O9  1  0.172  0.172  0.521  1.0
  O  O10  1  0.827  0.827  0.865  1.0
  O  O11  1  0.173  0.173  0.135  1.0
  O  O12  1  0.305  0.690  0.831  1.0
  O  O13  1  0.695  0.310  0.169  1.0
  O  O14  1  0.690  0.305  0.831  1.0
  O  O15  1  0.310  0.695  0.169  1.0
  O  O16  1  0.136  0.482  0.694  1.0
  O  O17  1  0.864  0.518  0.306  1.0
  O  O18  1  0.518  0.864  0.306  1.0
  O  O19  1  0.482  0.136  0.694  1.0
[/CIF]
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