The material described by Zr9W4O3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted bent 150 degrees geometry to two equivalent W(1) and two equivalent O(1) atoms. In the second Zr site, Zr(2) is bonded in a 2-coordinate geometry to one W(2), three equivalent W(1), and two equivalent O(1) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 12-coordinate geometry to two equivalent Zr(1), six equivalent Zr(2), two equivalent W(1), and two equivalent W(2) atoms. In the second W site, W(2) is bonded to six equivalent Zr(2) and six equivalent W(1) atoms to form WZr6W6 cuboctahedra that share edges with six equivalent O(1)Zr6 octahedra and faces with two equivalent W(2)Zr6W6 cuboctahedra. O(1) is bonded to two equivalent Zr(1) and four equivalent Zr(2) atoms to form OZr6 octahedra that share corners with six equivalent O(1)Zr6 octahedra and edges with two equivalent W(2)Zr6W6 cuboctahedra. The corner-sharing octahedral tilt angles range from 37-43°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr9W4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.776
_cell_length_b   8.776
_cell_length_c   8.601
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   573.723
_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
  Zr  Zr0  1  0.453  0.907  0.250  1.0
  Zr  Zr1  1  0.547  0.093  0.750  1.0
  Zr  Zr2  1  0.093  0.547  0.250  1.0
  Zr  Zr3  1  0.907  0.453  0.750  1.0
  Zr  Zr4  1  0.453  0.547  0.250  1.0
  Zr  Zr5  1  0.547  0.453  0.750  1.0
  Zr  Zr6  1  0.206  0.411  0.563  1.0
  Zr  Zr7  1  0.794  0.589  0.437  1.0
  Zr  Zr8  1  0.589  0.794  0.563  1.0
  Zr  Zr9  1  0.794  0.589  0.063  1.0
  Zr  Zr10  1  0.411  0.206  0.437  1.0
  Zr  Zr11  1  0.206  0.411  0.937  1.0
  Zr  Zr12  1  0.206  0.794  0.563  1.0
  Zr  Zr13  1  0.411  0.206  0.063  1.0
  Zr  Zr14  1  0.794  0.206  0.437  1.0
  Zr  Zr15  1  0.589  0.794  0.937  1.0
  Zr  Zr16  1  0.794  0.206  0.063  1.0
  Zr  Zr17  1  0.206  0.794  0.937  1.0
  W  W18  1  0.109  0.219  0.250  1.0
  W  W19  1  0.891  0.781  0.750  1.0
  W  W20  1  0.781  0.891  0.250  1.0
  W  W21  1  0.219  0.109  0.750  1.0
  W  W22  1  0.109  0.891  0.250  1.0
  W  W23  1  0.891  0.109  0.750  1.0
  W  W24  1  0.000  0.000  0.000  1.0
  W  W25  1  0.000  0.000  0.500  1.0
  O  O26  1  0.500  0.000  0.000  1.0
  O  O27  1  0.000  0.500  0.000  1.0
  O  O28  1  0.500  0.000  0.500  1.0
  O  O29  1  0.500  0.500  0.000  1.0
  O  O30  1  0.000  0.500  0.500  1.0
  O  O31  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by Zr9W4O3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted bent 150 degrees geometry to two equivalent W(1) and two equivalent O(1) atoms. In the second Zr site, Zr(2) is bonded in a 2-coordinate geometry to one W(2), three equivalent W(1), and two equivalent O(1) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 12-coordinate geometry to two equivalent Zr(1), six equivalent Zr(2), two equivalent W(1), and two equivalent W(2) atoms. In the second W site, W(2) is bonded to six equivalent Zr(2) and six equivalent W(1) atoms to form WZr6W6 cuboctahedra that share edges with six equivalent O(1)Zr6 octahedra and faces with two equivalent W(2)Zr6W6 cuboctahedra. O(1) is bonded to two equivalent Zr(1) and four equivalent Zr(2) atoms to form OZr6 octahedra that share corners with six equivalent O(1)Zr6 octahedra and edges with two equivalent W(2)Zr6W6 cuboctahedra. The corner-sharing octahedral tilt angles range from 37-43°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr9W4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.776
_cell_length_b   8.776
_cell_length_c   8.601
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   573.723
_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
  Zr  Zr0  1  0.453  0.907  0.250  1.0
  Zr  Zr1  1  0.547  0.093  0.750  1.0
  Zr  Zr2  1  0.093  0.547  0.250  1.0
  Zr  Zr3  1  0.907  0.453  0.750  1.0
  Zr  Zr4  1  0.453  0.547  0.250  1.0
  Zr  Zr5  1  0.547  0.453  0.750  1.0
  Zr  Zr6  1  0.206  0.411  0.563  1.0
  Zr  Zr7  1  0.794  0.589  0.437  1.0
  Zr  Zr8  1  0.589  0.794  0.563  1.0
  Zr  Zr9  1  0.794  0.589  0.063  1.0
  Zr  Zr10  1  0.411  0.206  0.437  1.0
  Zr  Zr11  1  0.206  0.411  0.937  1.0
  Zr  Zr12  1  0.206  0.794  0.563  1.0
  Zr  Zr13  1  0.411  0.206  0.063  1.0
  Zr  Zr14  1  0.794  0.206  0.437  1.0
  Zr  Zr15  1  0.589  0.794  0.937  1.0
  Zr  Zr16  1  0.794  0.206  0.063  1.0
  Zr  Zr17  1  0.206  0.794  0.937  1.0
  W  W18  1  0.109  0.219  0.250  1.0
  W  W19  1  0.891  0.781  0.750  1.0
  W  W20  1  0.781  0.891  0.250  1.0
  W  W21  1  0.219  0.109  0.750  1.0
  W  W22  1  0.109  0.891  0.250  1.0
  W  W23  1  0.891  0.109  0.750  1.0
  W  W24  1  0.000  0.000  0.000  1.0
  W  W25  1  0.000  0.000  0.500  1.0
  O  O26  1  0.500  0.000  0.000  1.0
  O  O27  1  0.000  0.500  0.000  1.0
  O  O28  1  0.500  0.000  0.500  1.0
  O  O29  1  0.500  0.500  0.000  1.0
  O  O30  1  0.000  0.500  0.500  1.0
  O  O31  1  0.500  0.500  0.500  1.0
[/CIF]
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