The material described by W3O7F crystallizes in the orthorhombic Cmmm space group. There are two inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with four equivalent W(2)O6F pentagonal bipyramids, and edges with two equivalent W(2)O6F pentagonal bipyramids. The corner-sharing octahedra are not tilted. In the second W site, W(2) is bonded to two equivalent O(3), four equivalent O(1), and one F(1) atom to form WO6F pentagonal bipyramids that share corners with two equivalent W(1)O6 octahedra, corners with three equivalent W(2)O6F pentagonal bipyramids,  an edgeedge with one W(1)O6 octahedra, and edges with two equivalent W(2)O6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one W(1) and two equivalent W(2) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent W(1) atoms. In the third O site, O(3) is bonded in a linear geometry to two equivalent W(2) atoms. F(1) is bonded in a linear geometry to two equivalent W(2) atoms. is represented by the CIF card [CIF]
data_W3O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.411
_cell_length_b   6.411
_cell_length_c   3.886
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.332
_symmetry_Int_Tables_number   1
_cell_volume   137.841
_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
  W  W0  1  0.000  0.000  0.000  1.0
  W  W1  1  0.695  0.305  0.000  1.0
  W  W2  1  0.305  0.695  0.000  1.0
  O  O3  1  0.341  0.041  0.000  1.0
  O  O4  1  0.041  0.341  0.000  1.0
  O  O5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.691  0.309  0.500  1.0
  O  O7  1  0.309  0.691  0.500  1.0
  O  O8  1  0.659  0.959  0.000  1.0
  O  O9  1  0.959  0.659  0.000  1.0
  F  F10  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by W3O7F crystallizes in the orthorhombic Cmmm space group. There are two inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with four equivalent W(2)O6F pentagonal bipyramids, and edges with two equivalent W(2)O6F pentagonal bipyramids. The corner-sharing octahedra are not tilted. In the second W site, W(2) is bonded to two equivalent O(3), four equivalent O(1), and one F(1) atom to form WO6F pentagonal bipyramids that share corners with two equivalent W(1)O6 octahedra, corners with three equivalent W(2)O6F pentagonal bipyramids,  an edgeedge with one W(1)O6 octahedra, and edges with two equivalent W(2)O6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one W(1) and two equivalent W(2) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent W(1) atoms. In the third O site, O(3) is bonded in a linear geometry to two equivalent W(2) atoms. F(1) is bonded in a linear geometry to two equivalent W(2) atoms. is represented by the CIF card [CIF]
data_W3O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.411
_cell_length_b   6.411
_cell_length_c   3.886
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.332
_symmetry_Int_Tables_number   1
_cell_volume   137.841
_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
  W  W0  1  0.000  0.000  0.000  1.0
  W  W1  1  0.695  0.305  0.000  1.0
  W  W2  1  0.305  0.695  0.000  1.0
  O  O3  1  0.341  0.041  0.000  1.0
  O  O4  1  0.041  0.341  0.000  1.0
  O  O5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.691  0.309  0.500  1.0
  O  O7  1  0.309  0.691  0.500  1.0
  O  O8  1  0.659  0.959  0.000  1.0
  O  O9  1  0.959  0.659  0.000  1.0
  F  F10  1  0.500  0.500  0.000  1.0
[/CIF]
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