The material structure described by Mg2Ir2O5 crystallizes in the tetragonal P4/mmm space group. Mg(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the second Ir site, Ir(2) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and two equivalent Ir(1) atoms to form OMg2Ir2 tetrahedra that share corners with two equivalent O(2)Mg2Ir4 octahedra, corners with ten equivalent O(1)Mg2Ir2 tetrahedra, and edges with five equivalent O(1)Mg2Ir2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the second O site, O(2) is bonded to two equivalent Mg(1) and four equivalent Ir(2) atoms to form OMg2Ir4 octahedra that share corners with four equivalent O(2)Mg2Ir4 octahedra, corners with eight equivalent O(1)Mg2Ir2 tetrahedra, and edges with four equivalent O(2)Mg2Ir4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Mg2Ir2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.453
_cell_length_b   3.453
_cell_length_c   8.523
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   101.640
_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
  Mg  Mg0  1  0.000  0.000  0.256  1.0
  Mg  Mg1  1  0.000  0.000  0.744  1.0
  Ir  Ir2  1  0.500  0.500  0.000  1.0
  Ir  Ir3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.000  0.500  0.138  1.0
  O  O5  1  0.000  0.500  0.862  1.0
  O  O6  1  0.000  0.000  0.500  1.0
  O  O7  1  0.500  0.000  0.138  1.0
  O  O8  1  0.500  0.000  0.862  1.0
[/CIF]
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The material structure described by Mg2Ir2O5 crystallizes in the tetragonal P4/mmm space group. Mg(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the second Ir site, Ir(2) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and two equivalent Ir(1) atoms to form OMg2Ir2 tetrahedra that share corners with two equivalent O(2)Mg2Ir4 octahedra, corners with ten equivalent O(1)Mg2Ir2 tetrahedra, and edges with five equivalent O(1)Mg2Ir2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the second O site, O(2) is bonded to two equivalent Mg(1) and four equivalent Ir(2) atoms to form OMg2Ir4 octahedra that share corners with four equivalent O(2)Mg2Ir4 octahedra, corners with eight equivalent O(1)Mg2Ir2 tetrahedra, and edges with four equivalent O(2)Mg2Ir4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Mg2Ir2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.453
_cell_length_b   3.453
_cell_length_c   8.523
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   101.640
_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
  Mg  Mg0  1  0.000  0.000  0.256  1.0
  Mg  Mg1  1  0.000  0.000  0.744  1.0
  Ir  Ir2  1  0.500  0.500  0.000  1.0
  Ir  Ir3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.000  0.500  0.138  1.0
  O  O5  1  0.000  0.500  0.862  1.0
  O  O6  1  0.000  0.000  0.500  1.0
  O  O7  1  0.500  0.000  0.138  1.0
  O  O8  1  0.500  0.000  0.862  1.0
[/CIF]
.