The crystal structure described by Sr2CuMoO6 crystallizes in the tetragonal I4/m space group. Sr(1) is bonded to four equivalent O(1) and four equivalent O(2) atoms to form distorted SrO8 cuboctahedra that share corners with four equivalent Sr(1)O8 cuboctahedra, edges with six equivalent Sr(1)O8 cuboctahedra, edges with four equivalent Mo(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and edges with eight equivalent Sr(1)O8 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-20°. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra and edges with eight equivalent Sr(1)O8 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-20°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Mo(1), and one Cu(1) atom. In the second O site, O(2) is bonded to four equivalent Sr(1), one Mo(1), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OSr4CuMo octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the CIF card [CIF]
data_Sr2CuMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.771
_cell_length_b   5.771
_cell_length_c   5.771
_cell_angle_alpha   123.455
_cell_angle_beta   123.455
_cell_angle_gamma   84.113
_symmetry_Int_Tables_number   1
_cell_volume   128.070
_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
  Sr  Sr0  1  0.250  0.750  0.500  1.0
  Sr  Sr1  1  0.750  0.250  0.500  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  Mo  Mo3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.709  0.796  0.505  1.0
  O  O5  1  0.291  0.204  0.495  1.0
  O  O6  1  0.796  0.291  0.087  1.0
  O  O7  1  0.204  0.709  0.913  1.0
  O  O8  1  0.227  0.227  0.000  1.0
  O  O9  1  0.773  0.773  0.000  1.0
[/CIF]
.
The crystal structure described by Sr2CuMoO6 crystallizes in the tetragonal I4/m space group. Sr(1) is bonded to four equivalent O(1) and four equivalent O(2) atoms to form distorted SrO8 cuboctahedra that share corners with four equivalent Sr(1)O8 cuboctahedra, edges with six equivalent Sr(1)O8 cuboctahedra, edges with four equivalent Mo(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and edges with eight equivalent Sr(1)O8 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-20°. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra and edges with eight equivalent Sr(1)O8 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-20°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Mo(1), and one Cu(1) atom. In the second O site, O(2) is bonded to four equivalent Sr(1), one Mo(1), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OSr4CuMo octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the CIF card [CIF]
data_Sr2CuMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.771
_cell_length_b   5.771
_cell_length_c   5.771
_cell_angle_alpha   123.455
_cell_angle_beta   123.455
_cell_angle_gamma   84.113
_symmetry_Int_Tables_number   1
_cell_volume   128.070
_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
  Sr  Sr0  1  0.250  0.750  0.500  1.0
  Sr  Sr1  1  0.750  0.250  0.500  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  Mo  Mo3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.709  0.796  0.505  1.0
  O  O5  1  0.291  0.204  0.495  1.0
  O  O6  1  0.796  0.291  0.087  1.0
  O  O7  1  0.204  0.709  0.913  1.0
  O  O8  1  0.227  0.227  0.000  1.0
  O  O9  1  0.773  0.773  0.000  1.0
[/CIF]
.