The compound described by Sm2MgIrO6 is Orthorhombic Perovskite-derived structured and 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 34-35°. Sm(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) 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 34-35°. 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 Sm(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Sm(1), and one Ir(1) atom. In the third O site, O(3) is bonded to one Mg(1), two equivalent Sm(1), and one Ir(1) atom to form distorted corner-sharing OSm2MgIr trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sm2MgIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.760
_cell_length_b   5.428
_cell_length_c   9.485
_cell_angle_alpha   55.326
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.902
_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
  Sm  Sm0  1  0.932  0.731  0.749  1.0
  Sm  Sm1  1  0.432  0.269  0.751  1.0
  Sm  Sm2  1  0.568  0.731  0.249  1.0
  Sm  Sm3  1  0.068  0.269  0.251  1.0
  Mg  Mg4  1  0.500  0.000  0.500  1.0
  Mg  Mg5  1  0.000  0.000  0.000  1.0
  Ir  Ir6  1  0.000  0.500  0.500  1.0
  Ir  Ir7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.198  0.751  0.554  1.0
  O  O9  1  0.701  0.634  0.555  1.0
  O  O10  1  0.034  0.146  0.748  1.0
  O  O11  1  0.534  0.854  0.752  1.0
  O  O12  1  0.201  0.366  0.945  1.0
  O  O13  1  0.698  0.249  0.946  1.0
  O  O14  1  0.302  0.751  0.054  1.0
  O  O15  1  0.799  0.634  0.055  1.0
  O  O16  1  0.466  0.146  0.248  1.0
  O  O17  1  0.966  0.854  0.252  1.0
  O  O18  1  0.299  0.366  0.445  1.0
  O  O19  1  0.802  0.249  0.446  1.0
[/CIF]
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The compound described by Sm2MgIrO6 is Orthorhombic Perovskite-derived structured and 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 34-35°. Sm(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) 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 34-35°. 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 Sm(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Sm(1), and one Ir(1) atom. In the third O site, O(3) is bonded to one Mg(1), two equivalent Sm(1), and one Ir(1) atom to form distorted corner-sharing OSm2MgIr trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sm2MgIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.760
_cell_length_b   5.428
_cell_length_c   9.485
_cell_angle_alpha   55.326
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.902
_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
  Sm  Sm0  1  0.932  0.731  0.749  1.0
  Sm  Sm1  1  0.432  0.269  0.751  1.0
  Sm  Sm2  1  0.568  0.731  0.249  1.0
  Sm  Sm3  1  0.068  0.269  0.251  1.0
  Mg  Mg4  1  0.500  0.000  0.500  1.0
  Mg  Mg5  1  0.000  0.000  0.000  1.0
  Ir  Ir6  1  0.000  0.500  0.500  1.0
  Ir  Ir7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.198  0.751  0.554  1.0
  O  O9  1  0.701  0.634  0.555  1.0
  O  O10  1  0.034  0.146  0.748  1.0
  O  O11  1  0.534  0.854  0.752  1.0
  O  O12  1  0.201  0.366  0.945  1.0
  O  O13  1  0.698  0.249  0.946  1.0
  O  O14  1  0.302  0.751  0.054  1.0
  O  O15  1  0.799  0.634  0.055  1.0
  O  O16  1  0.466  0.146  0.248  1.0
  O  O17  1  0.966  0.854  0.252  1.0
  O  O18  1  0.299  0.366  0.445  1.0
  O  O19  1  0.802  0.249  0.446  1.0
[/CIF]
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