The material structure described by SrIrO3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(7), two equivalent O(9), and four equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded in a 10-coordinate geometry to two equivalent O(10), two equivalent O(2), two equivalent O(8), and four equivalent O(4) atoms. In the third Sr site, Sr(3) is bonded in a 10-coordinate geometry to one O(1), one O(6), two equivalent O(3), two equivalent O(5), two equivalent O(7), and two equivalent O(9) atoms. In the fourth Sr site, Sr(4) is bonded in a 10-coordinate geometry to one O(2), one O(5), two equivalent O(10), two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one O(10), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 28-33°. In the second Ir site, Ir(2) is bonded to one O(10), one O(2), one O(6), one O(8), and two equivalent O(4) atoms to form a mixture of face and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 28-32°. In the third Ir site, Ir(3) is bonded to one O(1), one O(5), one O(7), one O(9), and two equivalent O(3) atoms to form a mixture of face and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. There are ten inequivalent O sites. In the first O site, O(6) is bonded in a 5-coordinate geometry to one Sr(3), two equivalent Sr(4), one Ir(1), and one Ir(2) atom. In the second O site, O(7) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(3), one Ir(1), and one Ir(3) atom. In the third O site, O(8) is bonded in a 4-coordinate geometry to one Sr(2), two equivalent Sr(4), one Ir(1), and one Ir(2) atom. In the fourth O site, O(9) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(3), one Ir(1), and one Ir(3) atom. In the fifth O site, O(10) is bonded in a 4-coordinate geometry to one Sr(2), two equivalent Sr(4), one Ir(1), and one Ir(2) atom. In the sixth O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Ir(3) atoms to form distorted corner-sharing OSr4Ir2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the seventh O site, O(2) is bonded to two equivalent Sr(2), two equivalent Sr(4), and two equivalent Ir(2) atoms to form distorted corner-sharing OSr4Ir2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the eighth O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Ir(3) atoms. In the ninth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(2), two equivalent Sr(4), and two equivalent Ir(2) atoms. In the tenth O site, O(5) is bonded in a 5-coordinate geometry to one Sr(4), two equivalent Sr(3), one Ir(1), and one Ir(3) atom. is represented by the CIF card [CIF]
data_SrIrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.562
_cell_length_b   5.562
_cell_length_c   14.321
_cell_angle_alpha   88.532
_cell_angle_beta   88.531
_cell_angle_gamma   119.714
_symmetry_Int_Tables_number   1
_cell_volume   384.277
_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  0.005  0.995  0.250  1.0
  Sr  Sr1  1  0.995  0.005  0.750  1.0
  Sr  Sr2  1  0.651  0.321  0.102  1.0
  Sr  Sr3  1  0.679  0.349  0.398  1.0
  Sr  Sr4  1  0.349  0.679  0.897  1.0
  Sr  Sr5  1  0.321  0.650  0.603  1.0
  Ir  Ir6  1  0.001  0.000  1.000  1.0
  Ir  Ir7  1  1.000  0.999  0.500  1.0
  Ir  Ir8  1  0.686  0.355  0.847  1.0
  Ir  Ir9  1  0.645  0.314  0.653  1.0
  Ir  Ir10  1  0.313  0.645  0.153  1.0
  Ir  Ir11  1  0.355  0.687  0.347  1.0
  O  O12  1  0.493  0.507  0.250  1.0
  O  O13  1  0.506  0.494  0.750  1.0
  O  O14  1  0.032  0.505  0.265  1.0
  O  O15  1  0.495  0.968  0.235  1.0
  O  O16  1  0.968  0.496  0.736  1.0
  O  O17  1  0.504  0.032  0.764  1.0
  O  O18  1  0.597  0.793  0.042  1.0
  O  O19  1  0.207  0.403  0.458  1.0
  O  O20  1  0.402  0.208  0.957  1.0
  O  O21  1  0.792  0.598  0.543  1.0
  O  O22  1  0.217  0.927  0.402  1.0
  O  O23  1  0.073  0.783  0.098  1.0
  O  O24  1  0.782  0.074  0.597  1.0
  O  O25  1  0.926  0.218  0.903  1.0
  O  O26  1  0.080  0.270  0.101  1.0
  O  O27  1  0.730  0.920  0.399  1.0
  O  O28  1  0.923  0.731  0.900  1.0
  O  O29  1  0.269  0.077  0.600  1.0
[/CIF]
.
The material structure described by SrIrO3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(7), two equivalent O(9), and four equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded in a 10-coordinate geometry to two equivalent O(10), two equivalent O(2), two equivalent O(8), and four equivalent O(4) atoms. In the third Sr site, Sr(3) is bonded in a 10-coordinate geometry to one O(1), one O(6), two equivalent O(3), two equivalent O(5), two equivalent O(7), and two equivalent O(9) atoms. In the fourth Sr site, Sr(4) is bonded in a 10-coordinate geometry to one O(2), one O(5), two equivalent O(10), two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one O(10), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 28-33°. In the second Ir site, Ir(2) is bonded to one O(10), one O(2), one O(6), one O(8), and two equivalent O(4) atoms to form a mixture of face and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 28-32°. In the third Ir site, Ir(3) is bonded to one O(1), one O(5), one O(7), one O(9), and two equivalent O(3) atoms to form a mixture of face and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. There are ten inequivalent O sites. In the first O site, O(6) is bonded in a 5-coordinate geometry to one Sr(3), two equivalent Sr(4), one Ir(1), and one Ir(2) atom. In the second O site, O(7) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(3), one Ir(1), and one Ir(3) atom. In the third O site, O(8) is bonded in a 4-coordinate geometry to one Sr(2), two equivalent Sr(4), one Ir(1), and one Ir(2) atom. In the fourth O site, O(9) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(3), one Ir(1), and one Ir(3) atom. In the fifth O site, O(10) is bonded in a 4-coordinate geometry to one Sr(2), two equivalent Sr(4), one Ir(1), and one Ir(2) atom. In the sixth O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Ir(3) atoms to form distorted corner-sharing OSr4Ir2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the seventh O site, O(2) is bonded to two equivalent Sr(2), two equivalent Sr(4), and two equivalent Ir(2) atoms to form distorted corner-sharing OSr4Ir2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the eighth O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Ir(3) atoms. In the ninth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(2), two equivalent Sr(4), and two equivalent Ir(2) atoms. In the tenth O site, O(5) is bonded in a 5-coordinate geometry to one Sr(4), two equivalent Sr(3), one Ir(1), and one Ir(3) atom. is represented by the CIF card [CIF]
data_SrIrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.562
_cell_length_b   5.562
_cell_length_c   14.321
_cell_angle_alpha   88.532
_cell_angle_beta   88.531
_cell_angle_gamma   119.714
_symmetry_Int_Tables_number   1
_cell_volume   384.277
_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  0.005  0.995  0.250  1.0
  Sr  Sr1  1  0.995  0.005  0.750  1.0
  Sr  Sr2  1  0.651  0.321  0.102  1.0
  Sr  Sr3  1  0.679  0.349  0.398  1.0
  Sr  Sr4  1  0.349  0.679  0.897  1.0
  Sr  Sr5  1  0.321  0.650  0.603  1.0
  Ir  Ir6  1  0.001  0.000  1.000  1.0
  Ir  Ir7  1  1.000  0.999  0.500  1.0
  Ir  Ir8  1  0.686  0.355  0.847  1.0
  Ir  Ir9  1  0.645  0.314  0.653  1.0
  Ir  Ir10  1  0.313  0.645  0.153  1.0
  Ir  Ir11  1  0.355  0.687  0.347  1.0
  O  O12  1  0.493  0.507  0.250  1.0
  O  O13  1  0.506  0.494  0.750  1.0
  O  O14  1  0.032  0.505  0.265  1.0
  O  O15  1  0.495  0.968  0.235  1.0
  O  O16  1  0.968  0.496  0.736  1.0
  O  O17  1  0.504  0.032  0.764  1.0
  O  O18  1  0.597  0.793  0.042  1.0
  O  O19  1  0.207  0.403  0.458  1.0
  O  O20  1  0.402  0.208  0.957  1.0
  O  O21  1  0.792  0.598  0.543  1.0
  O  O22  1  0.217  0.927  0.402  1.0
  O  O23  1  0.073  0.783  0.098  1.0
  O  O24  1  0.782  0.074  0.597  1.0
  O  O25  1  0.926  0.218  0.903  1.0
  O  O26  1  0.080  0.270  0.101  1.0
  O  O27  1  0.730  0.920  0.399  1.0
  O  O28  1  0.923  0.731  0.900  1.0
  O  O29  1  0.269  0.077  0.600  1.0
[/CIF]
.