The crystal structure described by Ba3Y2O6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. Y(1) is bonded to one O(2) and four equivalent O(1) atoms to form corner-sharing YO5 square pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Y(1) atoms to form distorted OBa4Y2 octahedra that share corners with six equivalent O(2)Ba5Y octahedra, corners with eight equivalent O(1)Ba4Y2 octahedra, edges with three equivalent O(1)Ba4Y2 octahedra, faces with two equivalent O(2)Ba5Y octahedra, and faces with four equivalent O(1)Ba4Y2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded to five equivalent Ba(1) and one Y(1) atom to form distorted OBa5Y octahedra that share corners with four equivalent O(2)Ba5Y octahedra, corners with twelve equivalent O(1)Ba4Y2 octahedra, edges with eight equivalent O(2)Ba5Y octahedra, and faces with four equivalent O(1)Ba4Y2 octahedra. The corner-sharing octahedral tilt angles range from 13-55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Y2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.347
_cell_length_b   11.347
_cell_length_c   11.347
_cell_angle_alpha   157.564
_cell_angle_beta   157.564
_cell_angle_gamma   31.939
_symmetry_Int_Tables_number   1
_cell_volume   212.629
_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  0.683  0.683  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.000  1.0
  Ba  Ba2  1  0.317  0.317  0.000  1.0
  Y  Y3  1  0.898  0.898  0.000  1.0
  Y  Y4  1  0.102  0.102  0.000  1.0
  O  O5  1  0.083  0.583  0.500  1.0
  O  O6  1  0.417  0.917  0.500  1.0
  O  O7  1  0.801  0.801  0.000  1.0
  O  O8  1  0.199  0.199  0.000  1.0
  O  O9  1  0.917  0.417  0.500  1.0
  O  O10  1  0.583  0.083  0.500  1.0
[/CIF]
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The crystal structure described by Ba3Y2O6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. Y(1) is bonded to one O(2) and four equivalent O(1) atoms to form corner-sharing YO5 square pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Y(1) atoms to form distorted OBa4Y2 octahedra that share corners with six equivalent O(2)Ba5Y octahedra, corners with eight equivalent O(1)Ba4Y2 octahedra, edges with three equivalent O(1)Ba4Y2 octahedra, faces with two equivalent O(2)Ba5Y octahedra, and faces with four equivalent O(1)Ba4Y2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded to five equivalent Ba(1) and one Y(1) atom to form distorted OBa5Y octahedra that share corners with four equivalent O(2)Ba5Y octahedra, corners with twelve equivalent O(1)Ba4Y2 octahedra, edges with eight equivalent O(2)Ba5Y octahedra, and faces with four equivalent O(1)Ba4Y2 octahedra. The corner-sharing octahedral tilt angles range from 13-55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Y2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.347
_cell_length_b   11.347
_cell_length_c   11.347
_cell_angle_alpha   157.564
_cell_angle_beta   157.564
_cell_angle_gamma   31.939
_symmetry_Int_Tables_number   1
_cell_volume   212.629
_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  0.683  0.683  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.000  1.0
  Ba  Ba2  1  0.317  0.317  0.000  1.0
  Y  Y3  1  0.898  0.898  0.000  1.0
  Y  Y4  1  0.102  0.102  0.000  1.0
  O  O5  1  0.083  0.583  0.500  1.0
  O  O6  1  0.417  0.917  0.500  1.0
  O  O7  1  0.801  0.801  0.000  1.0
  O  O8  1  0.199  0.199  0.000  1.0
  O  O9  1  0.917  0.417  0.500  1.0
  O  O10  1  0.583  0.083  0.500  1.0
[/CIF]
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