The material structure described by Sr2ScIrO6 crystallizes in the monoclinic C2/m space group. Sr(1) is bonded in a 12-coordinate geometry to four equivalent O(1) and eight equivalent O(2) atoms. Sc(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ScO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-19°. Ir(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form IrO6 octahedra that share corners with six equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-19°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to four equivalent Sr(1), one Sc(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Sc(1), and one Ir(1) atom. is represented by the CIF file [CIF]
data_Sr2ScIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.644
_cell_length_b   5.644
_cell_length_c   5.706
_cell_angle_alpha   59.816
_cell_angle_beta   59.816
_cell_angle_gamma   59.978
_symmetry_Int_Tables_number   1
_cell_volume   128.130
_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  0.749  0.749  0.254  1.0
  Sr  Sr1  1  0.251  0.251  0.746  1.0
  Sc  Sc2  1  0.500  0.500  0.000  1.0
  Ir  Ir3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.757  0.757  0.800  1.0
  O  O5  1  0.243  0.243  0.200  1.0
  O  O6  1  0.786  0.274  0.713  1.0
  O  O7  1  0.726  0.214  0.287  1.0
  O  O8  1  0.214  0.726  0.287  1.0
  O  O9  1  0.274  0.786  0.713  1.0
[/CIF]
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The material structure described by Sr2ScIrO6 crystallizes in the monoclinic C2/m space group. Sr(1) is bonded in a 12-coordinate geometry to four equivalent O(1) and eight equivalent O(2) atoms. Sc(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ScO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-19°. Ir(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form IrO6 octahedra that share corners with six equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-19°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to four equivalent Sr(1), one Sc(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Sc(1), and one Ir(1) atom. is represented by the CIF file [CIF]
data_Sr2ScIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.644
_cell_length_b   5.644
_cell_length_c   5.706
_cell_angle_alpha   59.816
_cell_angle_beta   59.816
_cell_angle_gamma   59.978
_symmetry_Int_Tables_number   1
_cell_volume   128.130
_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  0.749  0.749  0.254  1.0
  Sr  Sr1  1  0.251  0.251  0.746  1.0
  Sc  Sc2  1  0.500  0.500  0.000  1.0
  Ir  Ir3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.757  0.757  0.800  1.0
  O  O5  1  0.243  0.243  0.200  1.0
  O  O6  1  0.786  0.274  0.713  1.0
  O  O7  1  0.726  0.214  0.287  1.0
  O  O8  1  0.214  0.726  0.287  1.0
  O  O9  1  0.274  0.786  0.713  1.0
[/CIF]
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