The material described by Ba2RuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. Ru(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Ru(1) atoms to form distorted OBa4Ru2 octahedra that share corners with two equivalent O(2)Ba4Ru2 octahedra, corners with twelve equivalent O(1)Ba5Ru octahedra, edges with two equivalent O(2)Ba4Ru2 octahedra, faces with four equivalent O(2)Ba4Ru2 octahedra, and faces with four equivalent O(1)Ba5Ru octahedra. The corner-sharing octahedral tilt angles range from 0-58°. In the second O site, O(1) is bonded to five equivalent Ba(1) and one Ru(1) atom to form OBa5Ru octahedra that share corners with five equivalent O(1)Ba5Ru octahedra, corners with twelve equivalent O(2)Ba4Ru2 octahedra, edges with eight equivalent O(1)Ba5Ru octahedra, and faces with four equivalent O(2)Ba4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2RuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.014
_cell_length_b   4.014
_cell_length_c   7.307
_cell_angle_alpha   105.944
_cell_angle_beta   105.943
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   108.502
_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
  Ba  Ba0  1  0.355  0.355  0.710  1.0
  Ba  Ba1  1  0.645  0.645  0.290  1.0
  Ru  Ru2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.153  0.153  0.306  1.0
  O  O4  1  0.847  0.847  0.694  1.0
  O  O5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.500  0.000  0.000  1.0
[/CIF]
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The material described by Ba2RuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. Ru(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Ru(1) atoms to form distorted OBa4Ru2 octahedra that share corners with two equivalent O(2)Ba4Ru2 octahedra, corners with twelve equivalent O(1)Ba5Ru octahedra, edges with two equivalent O(2)Ba4Ru2 octahedra, faces with four equivalent O(2)Ba4Ru2 octahedra, and faces with four equivalent O(1)Ba5Ru octahedra. The corner-sharing octahedral tilt angles range from 0-58°. In the second O site, O(1) is bonded to five equivalent Ba(1) and one Ru(1) atom to form OBa5Ru octahedra that share corners with five equivalent O(1)Ba5Ru octahedra, corners with twelve equivalent O(2)Ba4Ru2 octahedra, edges with eight equivalent O(1)Ba5Ru octahedra, and faces with four equivalent O(2)Ba4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2RuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.014
_cell_length_b   4.014
_cell_length_c   7.307
_cell_angle_alpha   105.944
_cell_angle_beta   105.943
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   108.502
_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
  Ba  Ba0  1  0.355  0.355  0.710  1.0
  Ba  Ba1  1  0.645  0.645  0.290  1.0
  Ru  Ru2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.153  0.153  0.306  1.0
  O  O4  1  0.847  0.847  0.694  1.0
  O  O5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.500  0.000  0.000  1.0
[/CIF]
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