The compound described by Ba2YW3O8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with eight equivalent Ba(1)O12 cuboctahedra, faces with five equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent W(2)O6 octahedra. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. In the second W site, W(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form WO6 octahedra that share corners with four equivalent W(2)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent W(1) atoms to form a mixture of distorted edge, corner, and face-sharing OBa2Y2W2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent W(2) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one W(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YW3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.120
_cell_length_b   4.120
_cell_length_c   11.998
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   203.638
_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  0.500  0.500  0.184  1.0
  Ba  Ba1  1  0.500  0.500  0.816  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  W  W3  1  0.000  0.000  0.397  1.0
  W  W4  1  0.000  0.000  0.000  1.0
  W  W5  1  0.000  0.000  0.603  1.0
  O  O6  1  0.000  0.500  0.361  1.0
  O  O7  1  0.500  0.000  0.361  1.0
  O  O8  1  0.500  0.000  0.000  1.0
  O  O9  1  0.000  0.000  0.161  1.0
  O  O10  1  0.000  0.500  0.639  1.0
  O  O11  1  0.500  0.000  0.639  1.0
  O  O12  1  0.000  0.000  0.839  1.0
  O  O13  1  0.000  0.500  0.000  1.0
[/CIF]
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The compound described by Ba2YW3O8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with eight equivalent Ba(1)O12 cuboctahedra, faces with five equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent W(2)O6 octahedra. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. In the second W site, W(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form WO6 octahedra that share corners with four equivalent W(2)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent W(1) atoms to form a mixture of distorted edge, corner, and face-sharing OBa2Y2W2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent W(2) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one W(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YW3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.120
_cell_length_b   4.120
_cell_length_c   11.998
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   203.638
_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  0.500  0.500  0.184  1.0
  Ba  Ba1  1  0.500  0.500  0.816  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  W  W3  1  0.000  0.000  0.397  1.0
  W  W4  1  0.000  0.000  0.000  1.0
  W  W5  1  0.000  0.000  0.603  1.0
  O  O6  1  0.000  0.500  0.361  1.0
  O  O7  1  0.500  0.000  0.361  1.0
  O  O8  1  0.500  0.000  0.000  1.0
  O  O9  1  0.000  0.000  0.161  1.0
  O  O10  1  0.000  0.500  0.639  1.0
  O  O11  1  0.500  0.000  0.639  1.0
  O  O12  1  0.000  0.000  0.839  1.0
  O  O13  1  0.000  0.500  0.000  1.0
[/CIF]
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