The compound described by Sr2MgIrNiO6 crystallizes in the triclinic P1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Mg(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form MgO4 tetrahedra that share corners with two equivalent Ir(1)O6 octahedra, corners with two equivalent Ni(1)O4 trigonal pyramids, and  an edgeedge with one Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-56°. Ir(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form IrO6 octahedra that share corners with two equivalent Mg(1)O4 tetrahedra, corners with four equivalent Ni(1)O4 trigonal pyramids, and  an edgeedge with one Mg(1)O4 tetrahedra. Ni(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form distorted NiO4 trigonal pyramids that share corners with four equivalent Ir(1)O6 octahedra and corners with two equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-66°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Mg(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Ir(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Mg(1), one Ir(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(2), one Ir(1), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Mg(1), and one Ir(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Mg(1), one Ir(1), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2MgNiIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.938
_cell_length_b   5.679
_cell_length_c   5.680
_cell_angle_alpha   103.498
_cell_angle_beta   121.805
_cell_angle_gamma   100.831
_symmetry_Int_Tables_number   1
_cell_volume   146.650
_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
  Sr  Sr0  1  0.742  0.181  0.430  1.0
  Sr  Sr1  1  0.302  0.908  0.622  1.0
  Mg  Mg2  1  0.120  0.374  0.178  1.0
  Ni  Ni3  1  0.960  0.785  0.884  1.0
  Ir  Ir4  1  0.512  0.523  0.019  1.0
  O  O5  1  0.224  0.401  0.573  1.0
  O  O6  1  0.812  0.656  0.470  1.0
  O  O7  1  0.272  0.184  0.001  1.0
  O  O8  1  0.745  0.847  0.039  1.0
  O  O9  1  0.719  0.325  0.900  1.0
  O  O10  1  0.294  0.710  0.157  1.0
[/CIF]
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The compound described by Sr2MgIrNiO6 crystallizes in the triclinic P1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Mg(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form MgO4 tetrahedra that share corners with two equivalent Ir(1)O6 octahedra, corners with two equivalent Ni(1)O4 trigonal pyramids, and  an edgeedge with one Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-56°. Ir(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form IrO6 octahedra that share corners with two equivalent Mg(1)O4 tetrahedra, corners with four equivalent Ni(1)O4 trigonal pyramids, and  an edgeedge with one Mg(1)O4 tetrahedra. Ni(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form distorted NiO4 trigonal pyramids that share corners with four equivalent Ir(1)O6 octahedra and corners with two equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-66°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Mg(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Ir(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Mg(1), one Ir(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(2), one Ir(1), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Mg(1), and one Ir(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Mg(1), one Ir(1), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2MgNiIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.938
_cell_length_b   5.679
_cell_length_c   5.680
_cell_angle_alpha   103.498
_cell_angle_beta   121.805
_cell_angle_gamma   100.831
_symmetry_Int_Tables_number   1
_cell_volume   146.650
_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
  Sr  Sr0  1  0.742  0.181  0.430  1.0
  Sr  Sr1  1  0.302  0.908  0.622  1.0
  Mg  Mg2  1  0.120  0.374  0.178  1.0
  Ni  Ni3  1  0.960  0.785  0.884  1.0
  Ir  Ir4  1  0.512  0.523  0.019  1.0
  O  O5  1  0.224  0.401  0.573  1.0
  O  O6  1  0.812  0.656  0.470  1.0
  O  O7  1  0.272  0.184  0.001  1.0
  O  O8  1  0.745  0.847  0.039  1.0
  O  O9  1  0.719  0.325  0.900  1.0
  O  O10  1  0.294  0.710  0.157  1.0
[/CIF]
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