The compound described by Sr3MgIrO6 crystallizes in the trigonal R-3c space group. Sr(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Mg(1) is bonded to six equivalent O(1) atoms to form distorted MgO6 pentagonal pyramids that share faces with two equivalent Ir(1)O6 octahedra. Ir(1) is bonded to six equivalent O(1) atoms to form IrO6 octahedra that share faces with two equivalent Mg(1)O6 pentagonal pyramids. O(1) is bonded to four equivalent Sr(1), one Mg(1), and one Ir(1) atom to form a mixture of distorted corner, edge, and face-sharing OSr4MgIr octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3MgIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.693
_cell_length_b   6.693
_cell_length_c   6.693
_cell_angle_alpha   92.382
_cell_angle_beta   92.382
_cell_angle_gamma   92.382
_symmetry_Int_Tables_number   1
_cell_volume   299.066
_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
  Sr  Sr0  1  0.615  0.250  0.885  1.0
  Sr  Sr1  1  0.885  0.615  0.250  1.0
  Sr  Sr2  1  0.750  0.115  0.385  1.0
  Sr  Sr3  1  0.385  0.750  0.115  1.0
  Sr  Sr4  1  0.115  0.385  0.750  1.0
  Sr  Sr5  1  0.250  0.885  0.615  1.0
  Mg  Mg6  1  0.250  0.250  0.250  1.0
  Mg  Mg7  1  0.750  0.750  0.750  1.0
  Ir  Ir8  1  0.000  0.000  0.000  1.0
  Ir  Ir9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.596  0.788  0.464  1.0
  O  O11  1  0.464  0.596  0.788  1.0
  O  O12  1  0.788  0.464  0.596  1.0
  O  O13  1  0.904  0.036  0.712  1.0
  O  O14  1  0.712  0.904  0.036  1.0
  O  O15  1  0.036  0.712  0.904  1.0
  O  O16  1  0.404  0.212  0.536  1.0
  O  O17  1  0.536  0.404  0.212  1.0
  O  O18  1  0.212  0.536  0.404  1.0
  O  O19  1  0.096  0.964  0.288  1.0
  O  O20  1  0.964  0.288  0.096  1.0
  O  O21  1  0.288  0.096  0.964  1.0
[/CIF]
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The compound described by Sr3MgIrO6 crystallizes in the trigonal R-3c space group. Sr(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Mg(1) is bonded to six equivalent O(1) atoms to form distorted MgO6 pentagonal pyramids that share faces with two equivalent Ir(1)O6 octahedra. Ir(1) is bonded to six equivalent O(1) atoms to form IrO6 octahedra that share faces with two equivalent Mg(1)O6 pentagonal pyramids. O(1) is bonded to four equivalent Sr(1), one Mg(1), and one Ir(1) atom to form a mixture of distorted corner, edge, and face-sharing OSr4MgIr octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3MgIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.693
_cell_length_b   6.693
_cell_length_c   6.693
_cell_angle_alpha   92.382
_cell_angle_beta   92.382
_cell_angle_gamma   92.382
_symmetry_Int_Tables_number   1
_cell_volume   299.066
_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
  Sr  Sr0  1  0.615  0.250  0.885  1.0
  Sr  Sr1  1  0.885  0.615  0.250  1.0
  Sr  Sr2  1  0.750  0.115  0.385  1.0
  Sr  Sr3  1  0.385  0.750  0.115  1.0
  Sr  Sr4  1  0.115  0.385  0.750  1.0
  Sr  Sr5  1  0.250  0.885  0.615  1.0
  Mg  Mg6  1  0.250  0.250  0.250  1.0
  Mg  Mg7  1  0.750  0.750  0.750  1.0
  Ir  Ir8  1  0.000  0.000  0.000  1.0
  Ir  Ir9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.596  0.788  0.464  1.0
  O  O11  1  0.464  0.596  0.788  1.0
  O  O12  1  0.788  0.464  0.596  1.0
  O  O13  1  0.904  0.036  0.712  1.0
  O  O14  1  0.712  0.904  0.036  1.0
  O  O15  1  0.036  0.712  0.904  1.0
  O  O16  1  0.404  0.212  0.536  1.0
  O  O17  1  0.536  0.404  0.212  1.0
  O  O18  1  0.212  0.536  0.404  1.0
  O  O19  1  0.096  0.964  0.288  1.0
  O  O20  1  0.964  0.288  0.096  1.0
  O  O21  1  0.288  0.096  0.964  1.0
[/CIF]
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