The crystal structure described by MgGd2IrO6 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-37°. Gd(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-37°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Gd(1), and one Ir(1) atom. In the second O site, O(2) is bonded to one Mg(1), two equivalent Gd(1), and one Ir(1) atom to form distorted corner-sharing OGd2MgIr trigonal pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Gd(1), and one Ir(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Gd2MgIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.743
_cell_length_b   5.420
_cell_length_c   9.463
_cell_angle_alpha   55.227
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   241.918
_cell_formula_units_Z   2
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
  Gd  Gd0  1  0.932  0.732  0.749  1.0
  Gd  Gd1  1  0.568  0.732  0.249  1.0
  Gd  Gd2  1  0.068  0.268  0.251  1.0
  Gd  Gd3  1  0.432  0.268  0.751  1.0
  Mg  Mg4  1  0.000  0.000  0.000  1.0
  Mg  Mg5  1  0.500  0.000  0.500  1.0
  Ir  Ir6  1  0.500  0.500  0.000  1.0
  Ir  Ir7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.695  0.248  0.944  1.0
  O  O9  1  0.805  0.248  0.444  1.0
  O  O10  1  0.305  0.752  0.056  1.0
  O  O11  1  0.195  0.752  0.556  1.0
  O  O12  1  0.539  0.859  0.752  1.0
  O  O13  1  0.961  0.859  0.252  1.0
  O  O14  1  0.461  0.141  0.248  1.0
  O  O15  1  0.039  0.141  0.748  1.0
  O  O16  1  0.199  0.371  0.942  1.0
  O  O17  1  0.301  0.371  0.442  1.0
  O  O18  1  0.801  0.629  0.058  1.0
  O  O19  1  0.699  0.629  0.558  1.0
[/CIF]
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The crystal structure described by MgGd2IrO6 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-37°. Gd(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-37°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Gd(1), and one Ir(1) atom. In the second O site, O(2) is bonded to one Mg(1), two equivalent Gd(1), and one Ir(1) atom to form distorted corner-sharing OGd2MgIr trigonal pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Gd(1), and one Ir(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Gd2MgIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.743
_cell_length_b   5.420
_cell_length_c   9.463
_cell_angle_alpha   55.227
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   241.918
_cell_formula_units_Z   2
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
  Gd  Gd0  1  0.932  0.732  0.749  1.0
  Gd  Gd1  1  0.568  0.732  0.249  1.0
  Gd  Gd2  1  0.068  0.268  0.251  1.0
  Gd  Gd3  1  0.432  0.268  0.751  1.0
  Mg  Mg4  1  0.000  0.000  0.000  1.0
  Mg  Mg5  1  0.500  0.000  0.500  1.0
  Ir  Ir6  1  0.500  0.500  0.000  1.0
  Ir  Ir7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.695  0.248  0.944  1.0
  O  O9  1  0.805  0.248  0.444  1.0
  O  O10  1  0.305  0.752  0.056  1.0
  O  O11  1  0.195  0.752  0.556  1.0
  O  O12  1  0.539  0.859  0.752  1.0
  O  O13  1  0.961  0.859  0.252  1.0
  O  O14  1  0.461  0.141  0.248  1.0
  O  O15  1  0.039  0.141  0.748  1.0
  O  O16  1  0.199  0.371  0.942  1.0
  O  O17  1  0.301  0.371  0.442  1.0
  O  O18  1  0.801  0.629  0.058  1.0
  O  O19  1  0.699  0.629  0.558  1.0
[/CIF]
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