The crystal structure described by Sr4Zn(IrO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 24-28°. In the second Ir site, Ir(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form IrO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra and corners with four equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-28°. In the third Ir site, Ir(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form IrO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra and corners with four equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-24°. Zn(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form ZnO6 octahedra that share corners with two equivalent Ir(2)O6 octahedra and corners with four equivalent Ir(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-21°. 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 Ir(3), and one Zn(1) atom. In the second O site, O(2) is bonded to one Sr(2), two equivalent Sr(1), one Ir(1), and one Ir(2) atom to form a mixture of distorted corner and edge-sharing OSr3Ir2 trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Ir(1), and one Ir(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(1), one Ir(3), and one Zn(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Ir(1), and one Ir(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Ir(2), and one Zn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr4Zn(IrO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.643
_cell_length_b   5.674
_cell_length_c   7.964
_cell_angle_alpha   89.569
_cell_angle_beta   89.909
_cell_angle_gamma   89.948
_symmetry_Int_Tables_number   1
_cell_volume   255.006
_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  0.497  0.534  0.758  1.0
  Sr  Sr1  1  0.010  0.038  0.758  1.0
  Sr  Sr2  1  0.503  0.466  0.242  1.0
  Sr  Sr3  1  0.990  0.962  0.242  1.0
  Zn  Zn4  1  0.000  0.500  0.000  1.0
  Ir  Ir5  1  0.500  0.000  0.500  1.0
  Ir  Ir6  1  0.000  0.500  0.500  1.0
  Ir  Ir7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.225  0.790  0.970  1.0
  O  O9  1  0.298  0.299  0.538  1.0
  O  O10  1  0.798  0.203  0.463  1.0
  O  O11  1  0.707  0.724  0.032  1.0
  O  O12  1  0.775  0.210  0.030  1.0
  O  O13  1  0.702  0.701  0.462  1.0
  O  O14  1  0.202  0.797  0.537  1.0
  O  O15  1  0.293  0.276  0.968  1.0
  O  O16  1  0.574  0.987  0.751  1.0
  O  O17  1  0.940  0.493  0.741  1.0
  O  O18  1  0.426  0.013  0.249  1.0
  O  O19  1  0.060  0.507  0.259  1.0
[/CIF]
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The crystal structure described by Sr4Zn(IrO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 24-28°. In the second Ir site, Ir(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form IrO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra and corners with four equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-28°. In the third Ir site, Ir(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form IrO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra and corners with four equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-24°. Zn(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form ZnO6 octahedra that share corners with two equivalent Ir(2)O6 octahedra and corners with four equivalent Ir(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-21°. 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 Ir(3), and one Zn(1) atom. In the second O site, O(2) is bonded to one Sr(2), two equivalent Sr(1), one Ir(1), and one Ir(2) atom to form a mixture of distorted corner and edge-sharing OSr3Ir2 trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Ir(1), and one Ir(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(1), one Ir(3), and one Zn(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Ir(1), and one Ir(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Ir(2), and one Zn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr4Zn(IrO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.643
_cell_length_b   5.674
_cell_length_c   7.964
_cell_angle_alpha   89.569
_cell_angle_beta   89.909
_cell_angle_gamma   89.948
_symmetry_Int_Tables_number   1
_cell_volume   255.006
_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  0.497  0.534  0.758  1.0
  Sr  Sr1  1  0.010  0.038  0.758  1.0
  Sr  Sr2  1  0.503  0.466  0.242  1.0
  Sr  Sr3  1  0.990  0.962  0.242  1.0
  Zn  Zn4  1  0.000  0.500  0.000  1.0
  Ir  Ir5  1  0.500  0.000  0.500  1.0
  Ir  Ir6  1  0.000  0.500  0.500  1.0
  Ir  Ir7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.225  0.790  0.970  1.0
  O  O9  1  0.298  0.299  0.538  1.0
  O  O10  1  0.798  0.203  0.463  1.0
  O  O11  1  0.707  0.724  0.032  1.0
  O  O12  1  0.775  0.210  0.030  1.0
  O  O13  1  0.702  0.701  0.462  1.0
  O  O14  1  0.202  0.797  0.537  1.0
  O  O15  1  0.293  0.276  0.968  1.0
  O  O16  1  0.574  0.987  0.751  1.0
  O  O17  1  0.940  0.493  0.741  1.0
  O  O18  1  0.426  0.013  0.249  1.0
  O  O19  1  0.060  0.507  0.259  1.0
[/CIF]
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