The material structure described by SrIrO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms. In the second Sr site, Sr(2) is bonded in a 10-coordinate geometry to one O(3), two equivalent O(4), three equivalent O(2), and four equivalent O(1) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 29-31°. In the second Ir site, Ir(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form a mixture of corner and face-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 29-31°. There are four inequivalent O sites. In the first O site, O(3) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ir(2) atoms to form a mixture of distorted corner and face-sharing OSr4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 7-62°. In the second O site, O(4) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ir(2) atoms to form a mixture of distorted corner and face-sharing OSr4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 3-62°. In the third O site, O(1) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Ir(1), and one Ir(2) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to three equivalent Sr(2), one Ir(1), and one Ir(2) atom. is represented by the CIF card [CIF]
data_SrIrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.516
_cell_length_b   5.516
_cell_length_c   14.379
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   118.567
_symmetry_Int_Tables_number   1
_cell_volume   384.244
_cell_formula_units_Z   6
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  0.992  0.008  0.750  1.0
  Sr  Sr1  1  0.008  0.992  0.250  1.0
  Sr  Sr2  1  0.322  0.678  0.893  1.0
  Sr  Sr3  1  0.322  0.678  0.607  1.0
  Sr  Sr4  1  0.678  0.322  0.107  1.0
  Sr  Sr5  1  0.678  0.322  0.393  1.0
  Ir  Ir6  1  0.000  0.000  0.000  1.0
  Ir  Ir7  1  0.000  0.000  0.500  1.0
  Ir  Ir8  1  0.339  0.661  0.153  1.0
  Ir  Ir9  1  0.339  0.661  0.347  1.0
  Ir  Ir10  1  0.661  0.339  0.847  1.0
  Ir  Ir11  1  0.661  0.339  0.653  1.0
  O  O12  1  0.201  0.281  0.402  1.0
  O  O13  1  0.719  0.799  0.098  1.0
  O  O14  1  0.799  0.719  0.598  1.0
  O  O15  1  0.281  0.201  0.902  1.0
  O  O16  1  0.201  0.799  0.045  1.0
  O  O17  1  0.201  0.799  0.455  1.0
  O  O18  1  0.799  0.201  0.955  1.0
  O  O19  1  0.799  0.201  0.545  1.0
  O  O20  1  0.719  0.799  0.402  1.0
  O  O21  1  0.201  0.281  0.098  1.0
  O  O22  1  0.281  0.201  0.598  1.0
  O  O23  1  0.799  0.719  0.902  1.0
  O  O24  1  0.511  0.489  0.750  1.0
  O  O25  1  0.489  0.511  0.250  1.0
  O  O26  1  0.516  0.022  0.750  1.0
  O  O27  1  0.978  0.484  0.750  1.0
  O  O28  1  0.484  0.978  0.250  1.0
  O  O29  1  0.022  0.516  0.250  1.0
[/CIF]
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The material structure described by SrIrO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms. In the second Sr site, Sr(2) is bonded in a 10-coordinate geometry to one O(3), two equivalent O(4), three equivalent O(2), and four equivalent O(1) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 29-31°. In the second Ir site, Ir(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form a mixture of corner and face-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 29-31°. There are four inequivalent O sites. In the first O site, O(3) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ir(2) atoms to form a mixture of distorted corner and face-sharing OSr4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 7-62°. In the second O site, O(4) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ir(2) atoms to form a mixture of distorted corner and face-sharing OSr4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 3-62°. In the third O site, O(1) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Ir(1), and one Ir(2) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to three equivalent Sr(2), one Ir(1), and one Ir(2) atom. is represented by the CIF card [CIF]
data_SrIrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.516
_cell_length_b   5.516
_cell_length_c   14.379
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   118.567
_symmetry_Int_Tables_number   1
_cell_volume   384.244
_cell_formula_units_Z   6
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  0.992  0.008  0.750  1.0
  Sr  Sr1  1  0.008  0.992  0.250  1.0
  Sr  Sr2  1  0.322  0.678  0.893  1.0
  Sr  Sr3  1  0.322  0.678  0.607  1.0
  Sr  Sr4  1  0.678  0.322  0.107  1.0
  Sr  Sr5  1  0.678  0.322  0.393  1.0
  Ir  Ir6  1  0.000  0.000  0.000  1.0
  Ir  Ir7  1  0.000  0.000  0.500  1.0
  Ir  Ir8  1  0.339  0.661  0.153  1.0
  Ir  Ir9  1  0.339  0.661  0.347  1.0
  Ir  Ir10  1  0.661  0.339  0.847  1.0
  Ir  Ir11  1  0.661  0.339  0.653  1.0
  O  O12  1  0.201  0.281  0.402  1.0
  O  O13  1  0.719  0.799  0.098  1.0
  O  O14  1  0.799  0.719  0.598  1.0
  O  O15  1  0.281  0.201  0.902  1.0
  O  O16  1  0.201  0.799  0.045  1.0
  O  O17  1  0.201  0.799  0.455  1.0
  O  O18  1  0.799  0.201  0.955  1.0
  O  O19  1  0.799  0.201  0.545  1.0
  O  O20  1  0.719  0.799  0.402  1.0
  O  O21  1  0.201  0.281  0.098  1.0
  O  O22  1  0.281  0.201  0.598  1.0
  O  O23  1  0.799  0.719  0.902  1.0
  O  O24  1  0.511  0.489  0.750  1.0
  O  O25  1  0.489  0.511  0.250  1.0
  O  O26  1  0.516  0.022  0.750  1.0
  O  O27  1  0.978  0.484  0.750  1.0
  O  O28  1  0.484  0.978  0.250  1.0
  O  O29  1  0.022  0.516  0.250  1.0
[/CIF]
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