The crystal structure described by SrRuO3 crystallizes in the tetragonal I4/mcm space group. Sr(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Ru(1)O6 octahedra. Ru(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form RuO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-20°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to four equivalent Sr(1) and two equivalent Ru(1) atoms. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Ru(1) atoms to form a mixture of distorted corner and edge-sharing OSr4Ru2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrRuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.586
_cell_length_b   5.586
_cell_length_c   5.586
_cell_angle_alpha   120.786
_cell_angle_beta   120.786
_cell_angle_gamma   88.644
_symmetry_Int_Tables_number   1
_cell_volume   121.717
_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  0.750  0.250  0.500  1.0
  Sr  Sr1  1  0.250  0.750  0.500  1.0
  Ru  Ru2  1  0.000  0.000  0.000  1.0
  Ru  Ru3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.295  0.795  0.090  1.0
  O  O5  1  0.795  0.705  0.500  1.0
  O  O6  1  0.205  0.295  0.500  1.0
  O  O7  1  0.705  0.205  0.910  1.0
  O  O8  1  0.250  0.250  0.000  1.0
  O  O9  1  0.750  0.750  0.000  1.0
[/CIF]
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The crystal structure described by SrRuO3 crystallizes in the tetragonal I4/mcm space group. Sr(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Ru(1)O6 octahedra. Ru(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form RuO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-20°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to four equivalent Sr(1) and two equivalent Ru(1) atoms. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Ru(1) atoms to form a mixture of distorted corner and edge-sharing OSr4Ru2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrRuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.586
_cell_length_b   5.586
_cell_length_c   5.586
_cell_angle_alpha   120.786
_cell_angle_beta   120.786
_cell_angle_gamma   88.644
_symmetry_Int_Tables_number   1
_cell_volume   121.717
_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  0.750  0.250  0.500  1.0
  Sr  Sr1  1  0.250  0.750  0.500  1.0
  Ru  Ru2  1  0.000  0.000  0.000  1.0
  Ru  Ru3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.295  0.795  0.090  1.0
  O  O5  1  0.795  0.705  0.500  1.0
  O  O6  1  0.205  0.295  0.500  1.0
  O  O7  1  0.705  0.205  0.910  1.0
  O  O8  1  0.250  0.250  0.000  1.0
  O  O9  1  0.750  0.750  0.000  1.0
[/CIF]
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