The material described by Sr2Cu3(O2I)2 crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 9-coordinate geometry to one Cu(2), four equivalent O(1), and four equivalent I(1) atoms. There are two 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 distorted square co-planar geometry to two equivalent Sr(1) and four equivalent O(1) atoms. O(1) is bonded in a distorted T-shaped geometry to two equivalent Sr(1), one Cu(2), and two equivalent Cu(1) atoms. I(1) is bonded to four equivalent Sr(1) atoms to form a mixture of edge and corner-sharing ISr4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2Cu3(IO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.621
_cell_length_b   9.621
_cell_length_c   9.621
_cell_angle_alpha   145.637
_cell_angle_beta   145.637
_cell_angle_gamma   49.386
_symmetry_Int_Tables_number   1
_cell_volume   282.416
_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  0.851  0.851  0.000  1.0
  Sr  Sr1  1  0.149  0.149  0.000  1.0
  Cu  Cu2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  I  I5  1  0.750  0.250  0.500  1.0
  I  I6  1  0.250  0.750  0.500  1.0
  O  O7  1  0.229  0.771  0.000  1.0
  O  O8  1  0.229  0.229  0.457  1.0
  O  O9  1  0.771  0.771  0.543  1.0
  O  O10  1  0.771  0.229  0.000  1.0
[/CIF]
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The material described by Sr2Cu3(O2I)2 crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 9-coordinate geometry to one Cu(2), four equivalent O(1), and four equivalent I(1) atoms. There are two 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 distorted square co-planar geometry to two equivalent Sr(1) and four equivalent O(1) atoms. O(1) is bonded in a distorted T-shaped geometry to two equivalent Sr(1), one Cu(2), and two equivalent Cu(1) atoms. I(1) is bonded to four equivalent Sr(1) atoms to form a mixture of edge and corner-sharing ISr4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2Cu3(IO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.621
_cell_length_b   9.621
_cell_length_c   9.621
_cell_angle_alpha   145.637
_cell_angle_beta   145.637
_cell_angle_gamma   49.386
_symmetry_Int_Tables_number   1
_cell_volume   282.416
_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  0.851  0.851  0.000  1.0
  Sr  Sr1  1  0.149  0.149  0.000  1.0
  Cu  Cu2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  I  I5  1  0.750  0.250  0.500  1.0
  I  I6  1  0.250  0.750  0.500  1.0
  O  O7  1  0.229  0.771  0.000  1.0
  O  O8  1  0.229  0.229  0.457  1.0
  O  O9  1  0.771  0.771  0.543  1.0
  O  O10  1  0.771  0.229  0.000  1.0
[/CIF]
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