The crystal structure described by BaYW4O7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. Y(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form distorted YO6 octahedra that share corners with three equivalent W(2)O4 trigonal pyramids. There are two inequivalent W sites. In the first W site, W(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the second W site, W(2) is bonded to one O(2) and three equivalent O(1) atoms to form WO4 trigonal pyramids that share corners with three equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Y(1), one W(1), and one W(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one W(2) and three equivalent W(1) atoms. In the third O site, O(3) is bonded to one Ba(1), one Y(1), and two equivalent W(1) atoms to form a mixture of edge and corner-sharing OBaYW2 tetrahedra. is represented by the CIF card [CIF]
data_BaYW4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.359
_cell_length_b   6.359
_cell_length_c   11.505
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   402.934
_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
  Ba  Ba0  1  0.667  0.333  0.469  1.0
  Ba  Ba1  1  0.333  0.667  0.969  1.0
  Y  Y2  1  0.667  0.333  0.854  1.0
  Y  Y3  1  0.333  0.667  0.354  1.0
  W  W4  1  0.832  0.168  0.173  1.0
  W  W5  1  0.664  0.832  0.673  1.0
  W  W6  1  0.168  0.336  0.673  1.0
  W  W7  1  0.832  0.664  0.173  1.0
  W  W8  1  0.336  0.168  0.173  1.0
  W  W9  1  0.168  0.832  0.673  1.0
  W  W10  1  0.000  0.000  0.491  1.0
  W  W11  1  0.000  0.000  0.991  1.0
  O  O12  1  0.820  0.180  0.989  1.0
  O  O13  1  0.640  0.820  0.489  1.0
  O  O14  1  0.180  0.360  0.489  1.0
  O  O15  1  0.820  0.640  0.989  1.0
  O  O16  1  0.360  0.180  0.989  1.0
  O  O17  1  0.180  0.820  0.489  1.0
  O  O18  1  0.000  0.000  0.791  1.0
  O  O19  1  0.000  0.000  0.291  1.0
  O  O20  1  0.519  0.481  0.281  1.0
  O  O21  1  0.038  0.519  0.781  1.0
  O  O22  1  0.481  0.962  0.781  1.0
  O  O23  1  0.519  0.038  0.281  1.0
  O  O24  1  0.481  0.519  0.781  1.0
  O  O25  1  0.962  0.481  0.281  1.0
[/CIF]
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The crystal structure described by BaYW4O7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. Y(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form distorted YO6 octahedra that share corners with three equivalent W(2)O4 trigonal pyramids. There are two inequivalent W sites. In the first W site, W(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the second W site, W(2) is bonded to one O(2) and three equivalent O(1) atoms to form WO4 trigonal pyramids that share corners with three equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Y(1), one W(1), and one W(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one W(2) and three equivalent W(1) atoms. In the third O site, O(3) is bonded to one Ba(1), one Y(1), and two equivalent W(1) atoms to form a mixture of edge and corner-sharing OBaYW2 tetrahedra. is represented by the CIF card [CIF]
data_BaYW4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.359
_cell_length_b   6.359
_cell_length_c   11.505
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   402.934
_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
  Ba  Ba0  1  0.667  0.333  0.469  1.0
  Ba  Ba1  1  0.333  0.667  0.969  1.0
  Y  Y2  1  0.667  0.333  0.854  1.0
  Y  Y3  1  0.333  0.667  0.354  1.0
  W  W4  1  0.832  0.168  0.173  1.0
  W  W5  1  0.664  0.832  0.673  1.0
  W  W6  1  0.168  0.336  0.673  1.0
  W  W7  1  0.832  0.664  0.173  1.0
  W  W8  1  0.336  0.168  0.173  1.0
  W  W9  1  0.168  0.832  0.673  1.0
  W  W10  1  0.000  0.000  0.491  1.0
  W  W11  1  0.000  0.000  0.991  1.0
  O  O12  1  0.820  0.180  0.989  1.0
  O  O13  1  0.640  0.820  0.489  1.0
  O  O14  1  0.180  0.360  0.489  1.0
  O  O15  1  0.820  0.640  0.989  1.0
  O  O16  1  0.360  0.180  0.989  1.0
  O  O17  1  0.180  0.820  0.489  1.0
  O  O18  1  0.000  0.000  0.791  1.0
  O  O19  1  0.000  0.000  0.291  1.0
  O  O20  1  0.519  0.481  0.281  1.0
  O  O21  1  0.038  0.519  0.781  1.0
  O  O22  1  0.481  0.962  0.781  1.0
  O  O23  1  0.519  0.038  0.281  1.0
  O  O24  1  0.481  0.519  0.781  1.0
  O  O25  1  0.962  0.481  0.281  1.0
[/CIF]
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