The material described by Sr2IrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Ir(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(2) is bonded to five equivalent Sr(1) and one Ir(1) atom to form OSr5Ir octahedra that share corners with five equivalent O(2)Sr5Ir octahedra, corners with twelve equivalent O(1)Sr4Ir2 octahedra, edges with eight equivalent O(2)Sr5Ir octahedra, and faces with four equivalent O(1)Sr4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the second O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Ir(1) atoms to form OSr4Ir2 octahedra that share corners with two equivalent O(1)Sr4Ir2 octahedra, corners with twelve equivalent O(2)Sr5Ir octahedra, edges with two equivalent O(1)Sr4Ir2 octahedra, faces with four equivalent O(1)Sr4Ir2 octahedra, and faces with four equivalent O(2)Sr5Ir octahedra. The corner-sharing octahedral tilt angles range from 0-56°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2IrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.916
_cell_length_b   3.916
_cell_length_c   6.900
_cell_angle_alpha   106.481
_cell_angle_beta   106.481
_cell_angle_gamma   89.991
_symmetry_Int_Tables_number   1
_cell_volume   96.922
_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  0.646  0.646  0.292  1.0
  Sr  Sr1  1  0.354  0.354  0.708  1.0
  Ir  Ir2  1  0.000  1.000  1.000  1.0
  O  O3  1  0.500  0.000  1.000  1.0
  O  O4  1  1.000  0.500  0.000  1.0
  O  O5  1  0.837  0.837  0.675  1.0
  O  O6  1  0.163  0.163  0.325  1.0
[/CIF]
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The material described by Sr2IrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Ir(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(2) is bonded to five equivalent Sr(1) and one Ir(1) atom to form OSr5Ir octahedra that share corners with five equivalent O(2)Sr5Ir octahedra, corners with twelve equivalent O(1)Sr4Ir2 octahedra, edges with eight equivalent O(2)Sr5Ir octahedra, and faces with four equivalent O(1)Sr4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the second O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Ir(1) atoms to form OSr4Ir2 octahedra that share corners with two equivalent O(1)Sr4Ir2 octahedra, corners with twelve equivalent O(2)Sr5Ir octahedra, edges with two equivalent O(1)Sr4Ir2 octahedra, faces with four equivalent O(1)Sr4Ir2 octahedra, and faces with four equivalent O(2)Sr5Ir octahedra. The corner-sharing octahedral tilt angles range from 0-56°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2IrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.916
_cell_length_b   3.916
_cell_length_c   6.900
_cell_angle_alpha   106.481
_cell_angle_beta   106.481
_cell_angle_gamma   89.991
_symmetry_Int_Tables_number   1
_cell_volume   96.922
_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  0.646  0.646  0.292  1.0
  Sr  Sr1  1  0.354  0.354  0.708  1.0
  Ir  Ir2  1  0.000  1.000  1.000  1.0
  O  O3  1  0.500  0.000  1.000  1.0
  O  O4  1  1.000  0.500  0.000  1.0
  O  O5  1  0.837  0.837  0.675  1.0
  O  O6  1  0.163  0.163  0.325  1.0
[/CIF]
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