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 to four equivalent O(2) and eight equivalent O(3) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Ir(1)O6 octahedra. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(3) and five equivalent O(1) atoms. Ir(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form IrO6 octahedra that share corners with five equivalent Ir(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. There are three inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Sr(2) and one Ir(1) atom to form distorted OSr5Ir octahedra that share  a cornercorner with one O(2)Sr4Ir2 octahedra, corners with four equivalent O(1)Sr5Ir octahedra, and edges with eight equivalent O(1)Sr5Ir octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Ir(1) atoms to form distorted OSr4Ir2 octahedra that share corners with two equivalent O(1)Sr5Ir octahedra, corners with four equivalent O(2)Sr4Ir2 octahedra, and edges with four equivalent O(2)Sr4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ir(1) atoms. is represented by the CIF card [CIF]
data_Sr3Ir2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.998
_cell_length_b   3.998
_cell_length_c   10.713
_cell_angle_alpha   80.304
_cell_angle_beta   80.304
_cell_angle_gamma   93.088
_symmetry_Int_Tables_number   1
_cell_volume   165.738
_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  0.500  0.500  0.000  1.0
  Sr  Sr1  1  0.695  0.695  0.630  1.0
  Sr  Sr2  1  0.305  0.305  0.370  1.0
  Ir  Ir3  1  0.103  0.103  0.803  1.0
  Ir  Ir4  1  0.897  0.897  0.197  1.0
  O  O5  1  0.196  0.196  0.608  1.0
  O  O6  1  0.804  0.804  0.392  1.0
  O  O7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.610  0.170  0.806  1.0
  O  O9  1  0.170  0.610  0.806  1.0
  O  O10  1  0.390  0.830  0.194  1.0
  O  O11  1  0.830  0.390  0.194  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 to four equivalent O(2) and eight equivalent O(3) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Ir(1)O6 octahedra. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(3) and five equivalent O(1) atoms. Ir(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form IrO6 octahedra that share corners with five equivalent Ir(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. There are three inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Sr(2) and one Ir(1) atom to form distorted OSr5Ir octahedra that share  a cornercorner with one O(2)Sr4Ir2 octahedra, corners with four equivalent O(1)Sr5Ir octahedra, and edges with eight equivalent O(1)Sr5Ir octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Ir(1) atoms to form distorted OSr4Ir2 octahedra that share corners with two equivalent O(1)Sr5Ir octahedra, corners with four equivalent O(2)Sr4Ir2 octahedra, and edges with four equivalent O(2)Sr4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ir(1) atoms. is represented by the CIF card [CIF]
data_Sr3Ir2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.998
_cell_length_b   3.998
_cell_length_c   10.713
_cell_angle_alpha   80.304
_cell_angle_beta   80.304
_cell_angle_gamma   93.088
_symmetry_Int_Tables_number   1
_cell_volume   165.738
_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  0.500  0.500  0.000  1.0
  Sr  Sr1  1  0.695  0.695  0.630  1.0
  Sr  Sr2  1  0.305  0.305  0.370  1.0
  Ir  Ir3  1  0.103  0.103  0.803  1.0
  Ir  Ir4  1  0.897  0.897  0.197  1.0
  O  O5  1  0.196  0.196  0.608  1.0
  O  O6  1  0.804  0.804  0.392  1.0
  O  O7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.610  0.170  0.806  1.0
  O  O9  1  0.170  0.610  0.806  1.0
  O  O10  1  0.390  0.830  0.194  1.0
  O  O11  1  0.830  0.390  0.194  1.0
[/CIF]
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