The material structure described by Ba2OsO4 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. Os(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing OsO6 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 Os(1) atoms to form distorted OBa4Os2 octahedra that share corners with two equivalent O(2)Ba4Os2 octahedra, corners with twelve equivalent O(1)Ba5Os octahedra, edges with two equivalent O(2)Ba4Os2 octahedra, faces with four equivalent O(2)Ba4Os2 octahedra, and faces with four equivalent O(1)Ba5Os 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 Os(1) atom to form OBa5Os octahedra that share corners with five equivalent O(1)Ba5Os octahedra, corners with twelve equivalent O(2)Ba4Os2 octahedra, edges with eight equivalent O(1)Ba5Os octahedra, and faces with four equivalent O(2)Ba4Os2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. is represented by the CIF card [CIF]
data_Ba2OsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.408
_cell_length_b   7.408
_cell_length_c   7.408
_cell_angle_alpha   148.516
_cell_angle_beta   148.516
_cell_angle_gamma   45.124
_symmetry_Int_Tables_number   1
_cell_volume   110.530
_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  0.647  0.647  0.000  1.0
  Ba  Ba1  1  0.353  0.353  0.000  1.0
  Os  Os2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.846  0.846  0.000  1.0
  O  O4  1  0.154  0.154  0.000  1.0
  O  O5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.000  0.500  0.500  1.0
[/CIF]
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The material structure described by Ba2OsO4 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. Os(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing OsO6 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 Os(1) atoms to form distorted OBa4Os2 octahedra that share corners with two equivalent O(2)Ba4Os2 octahedra, corners with twelve equivalent O(1)Ba5Os octahedra, edges with two equivalent O(2)Ba4Os2 octahedra, faces with four equivalent O(2)Ba4Os2 octahedra, and faces with four equivalent O(1)Ba5Os 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 Os(1) atom to form OBa5Os octahedra that share corners with five equivalent O(1)Ba5Os octahedra, corners with twelve equivalent O(2)Ba4Os2 octahedra, edges with eight equivalent O(1)Ba5Os octahedra, and faces with four equivalent O(2)Ba4Os2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. is represented by the CIF card [CIF]
data_Ba2OsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.408
_cell_length_b   7.408
_cell_length_c   7.408
_cell_angle_alpha   148.516
_cell_angle_beta   148.516
_cell_angle_gamma   45.124
_symmetry_Int_Tables_number   1
_cell_volume   110.530
_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  0.647  0.647  0.000  1.0
  Ba  Ba1  1  0.353  0.353  0.000  1.0
  Os  Os2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.846  0.846  0.000  1.0
  O  O4  1  0.154  0.154  0.000  1.0
  O  O5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.000  0.500  0.500  1.0
[/CIF]
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