The material structure described by Sr3Ir2O7 crystallizes in the monoclinic C2/m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded in a distorted octahedral geometry to two equivalent O(2) and four equivalent O(3) atoms. Ir(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Sr(1) and two equivalent Ir(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Sr(1), one Sr(2), and one Ir(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Sr(2), two equivalent Sr(1), and one Ir(1) atom. is represented by the CIF card [CIF]
data_Sr3Ir2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.840
_cell_length_b   5.840
_cell_length_c   6.972
_cell_angle_alpha   67.683
_cell_angle_beta   67.683
_cell_angle_gamma   67.884
_symmetry_Int_Tables_number   1
_cell_volume   195.856
_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  0.307  0.307  0.608  1.0
  Sr  Sr1  1  0.500  0.500  0.000  1.0
  Sr  Sr2  1  0.693  0.693  0.392  1.0
  Ir  Ir3  1  0.083  0.083  0.200  1.0
  Ir  Ir4  1  0.917  0.917  0.800  1.0
  O  O5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.220  0.220  0.325  1.0
  O  O7  1  0.331  0.756  0.259  1.0
  O  O8  1  0.244  0.669  0.741  1.0
  O  O9  1  0.756  0.331  0.259  1.0
  O  O10  1  0.669  0.244  0.741  1.0
  O  O11  1  0.780  0.780  0.675  1.0
[/CIF]
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The material structure described by Sr3Ir2O7 crystallizes in the monoclinic C2/m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded in a distorted octahedral geometry to two equivalent O(2) and four equivalent O(3) atoms. Ir(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Sr(1) and two equivalent Ir(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Sr(1), one Sr(2), and one Ir(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Sr(2), two equivalent Sr(1), and one Ir(1) atom. is represented by the CIF card [CIF]
data_Sr3Ir2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.840
_cell_length_b   5.840
_cell_length_c   6.972
_cell_angle_alpha   67.683
_cell_angle_beta   67.683
_cell_angle_gamma   67.884
_symmetry_Int_Tables_number   1
_cell_volume   195.856
_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  0.307  0.307  0.608  1.0
  Sr  Sr1  1  0.500  0.500  0.000  1.0
  Sr  Sr2  1  0.693  0.693  0.392  1.0
  Ir  Ir3  1  0.083  0.083  0.200  1.0
  Ir  Ir4  1  0.917  0.917  0.800  1.0
  O  O5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.220  0.220  0.325  1.0
  O  O7  1  0.331  0.756  0.259  1.0
  O  O8  1  0.244  0.669  0.741  1.0
  O  O9  1  0.756  0.331  0.259  1.0
  O  O10  1  0.669  0.244  0.741  1.0
  O  O11  1  0.780  0.780  0.675  1.0
[/CIF]
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