The structure described by Sr2IrO4 crystallizes in the tetragonal I4_1/acd space group. Sr(1) is bonded in a 7-coordinate geometry to two equivalent O(2) and five equivalent O(1) atoms. Ir(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1) and two equivalent Ir(1) atoms. In the second O site, O(1) is bonded to five equivalent Sr(1) and one Ir(1) atom to form a mixture of corner and edge-sharing OSr5Ir octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2IrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.465
_cell_length_b   5.465
_cell_length_c   13.542
_cell_angle_alpha   101.641
_cell_angle_beta   101.641
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   387.650
_cell_formula_units_Z   4
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  0.800  0.050  0.101  1.0
  Sr  Sr1  1  0.550  0.300  0.601  1.0
  Sr  Sr2  1  0.700  0.450  0.899  1.0
  Sr  Sr3  1  0.950  0.200  0.399  1.0
  Sr  Sr4  1  0.050  0.800  0.601  1.0
  Sr  Sr5  1  0.300  0.550  0.101  1.0
  Sr  Sr6  1  0.450  0.700  0.399  1.0
  Sr  Sr7  1  0.200  0.950  0.899  1.0
  Ir  Ir8  1  0.125  0.375  0.750  1.0
  Ir  Ir9  1  0.875  0.625  0.250  1.0
  Ir  Ir10  1  0.375  0.125  0.250  1.0
  Ir  Ir11  1  0.625  0.875  0.750  1.0
  O  O12  1  0.955  0.705  0.409  1.0
  O  O13  1  0.205  0.455  0.909  1.0
  O  O14  1  0.545  0.795  0.591  1.0
  O  O15  1  0.295  0.045  0.091  1.0
  O  O16  1  0.045  0.295  0.591  1.0
  O  O17  1  0.795  0.545  0.091  1.0
  O  O18  1  0.455  0.205  0.409  1.0
  O  O19  1  0.705  0.955  0.909  1.0
  O  O20  1  0.932  0.068  0.750  1.0
  O  O21  1  0.182  0.432  0.250  1.0
  O  O22  1  0.568  0.818  0.250  1.0
  O  O23  1  0.318  0.682  0.750  1.0
  O  O24  1  0.682  0.318  0.250  1.0
  O  O25  1  0.432  0.182  0.750  1.0
  O  O26  1  0.818  0.568  0.750  1.0
  O  O27  1  0.068  0.932  0.250  1.0
[/CIF]
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The structure described by Sr2IrO4 crystallizes in the tetragonal I4_1/acd space group. Sr(1) is bonded in a 7-coordinate geometry to two equivalent O(2) and five equivalent O(1) atoms. Ir(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1) and two equivalent Ir(1) atoms. In the second O site, O(1) is bonded to five equivalent Sr(1) and one Ir(1) atom to form a mixture of corner and edge-sharing OSr5Ir octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2IrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.465
_cell_length_b   5.465
_cell_length_c   13.542
_cell_angle_alpha   101.641
_cell_angle_beta   101.641
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   387.650
_cell_formula_units_Z   4
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  0.800  0.050  0.101  1.0
  Sr  Sr1  1  0.550  0.300  0.601  1.0
  Sr  Sr2  1  0.700  0.450  0.899  1.0
  Sr  Sr3  1  0.950  0.200  0.399  1.0
  Sr  Sr4  1  0.050  0.800  0.601  1.0
  Sr  Sr5  1  0.300  0.550  0.101  1.0
  Sr  Sr6  1  0.450  0.700  0.399  1.0
  Sr  Sr7  1  0.200  0.950  0.899  1.0
  Ir  Ir8  1  0.125  0.375  0.750  1.0
  Ir  Ir9  1  0.875  0.625  0.250  1.0
  Ir  Ir10  1  0.375  0.125  0.250  1.0
  Ir  Ir11  1  0.625  0.875  0.750  1.0
  O  O12  1  0.955  0.705  0.409  1.0
  O  O13  1  0.205  0.455  0.909  1.0
  O  O14  1  0.545  0.795  0.591  1.0
  O  O15  1  0.295  0.045  0.091  1.0
  O  O16  1  0.045  0.295  0.591  1.0
  O  O17  1  0.795  0.545  0.091  1.0
  O  O18  1  0.455  0.205  0.409  1.0
  O  O19  1  0.705  0.955  0.909  1.0
  O  O20  1  0.932  0.068  0.750  1.0
  O  O21  1  0.182  0.432  0.250  1.0
  O  O22  1  0.568  0.818  0.250  1.0
  O  O23  1  0.318  0.682  0.750  1.0
  O  O24  1  0.682  0.318  0.250  1.0
  O  O25  1  0.432  0.182  0.750  1.0
  O  O26  1  0.818  0.568  0.750  1.0
  O  O27  1  0.068  0.932  0.250  1.0
[/CIF]
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