The compound described by Mg2FeIrO6 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-45°. 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 Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-45°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Fe(1), and one Ir(1) atom to form distorted corner-sharing OMg2FeIr trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Mg(1), one Fe(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Fe(1), and one Ir(1) atom. is represented by the CIF card [CIF]
data_Mg2FeIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.140
_cell_length_b   5.321
_cell_length_c   7.583
_cell_angle_alpha   89.991
_cell_angle_beta   90.314
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   207.400
_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
  Mg  Mg0  1  0.011  0.940  0.248  1.0
  Mg  Mg1  1  0.489  0.440  0.252  1.0
  Mg  Mg2  1  0.511  0.560  0.748  1.0
  Mg  Mg3  1  0.989  0.060  0.752  1.0
  Fe  Fe4  1  0.000  0.500  1.000  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Ir  Ir6  1  1.000  0.500  0.500  1.0
  Ir  Ir7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.134  0.430  0.746  1.0
  O  O9  1  0.182  0.185  0.070  1.0
  O  O10  1  0.177  0.189  0.427  1.0
  O  O11  1  0.323  0.689  0.073  1.0
  O  O12  1  0.318  0.685  0.430  1.0
  O  O13  1  0.366  0.930  0.754  1.0
  O  O14  1  0.634  0.070  0.246  1.0
  O  O15  1  0.682  0.315  0.570  1.0
  O  O16  1  0.677  0.311  0.927  1.0
  O  O17  1  0.818  0.815  0.930  1.0
  O  O18  1  0.823  0.811  0.573  1.0
  O  O19  1  0.866  0.570  0.254  1.0
[/CIF]
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The compound described by Mg2FeIrO6 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-45°. 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 Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-45°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Fe(1), and one Ir(1) atom to form distorted corner-sharing OMg2FeIr trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Mg(1), one Fe(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Fe(1), and one Ir(1) atom. is represented by the CIF card [CIF]
data_Mg2FeIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.140
_cell_length_b   5.321
_cell_length_c   7.583
_cell_angle_alpha   89.991
_cell_angle_beta   90.314
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   207.400
_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
  Mg  Mg0  1  0.011  0.940  0.248  1.0
  Mg  Mg1  1  0.489  0.440  0.252  1.0
  Mg  Mg2  1  0.511  0.560  0.748  1.0
  Mg  Mg3  1  0.989  0.060  0.752  1.0
  Fe  Fe4  1  0.000  0.500  1.000  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Ir  Ir6  1  1.000  0.500  0.500  1.0
  Ir  Ir7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.134  0.430  0.746  1.0
  O  O9  1  0.182  0.185  0.070  1.0
  O  O10  1  0.177  0.189  0.427  1.0
  O  O11  1  0.323  0.689  0.073  1.0
  O  O12  1  0.318  0.685  0.430  1.0
  O  O13  1  0.366  0.930  0.754  1.0
  O  O14  1  0.634  0.070  0.246  1.0
  O  O15  1  0.682  0.315  0.570  1.0
  O  O16  1  0.677  0.311  0.927  1.0
  O  O17  1  0.818  0.815  0.930  1.0
  O  O18  1  0.823  0.811  0.573  1.0
  O  O19  1  0.866  0.570  0.254  1.0
[/CIF]
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