The material structure described by Ba2WO3F4 crystallizes in the monoclinic Cc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), two equivalent O(3), one F(3), two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(2), one O(3), two equivalent O(1), one F(1), one F(3), two equivalent F(2), and two equivalent F(4) atoms. W(1) is bonded to one O(1), one O(3), two equivalent O(2), one F(1), and one F(3) atom to form corner-sharing WO4F2 octahedra. The corner-sharing octahedral tilt angles are 37°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one W(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ba(2) and two equivalent W(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one W(1) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one W(1) atom. In the second F site, F(2) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form a mixture of edge, face, and corner-sharing FBa4 trigonal pyramids. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one W(1) atom. In the fourth F site, F(4) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form a mixture of edge, face, and corner-sharing FBa4 tetrahedra. is represented by the CIF file [CIF]
data_Ba2WO3F4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.576
_cell_length_b   7.576
_cell_length_c   7.321
_cell_angle_alpha   62.864
_cell_angle_beta   62.864
_cell_angle_gamma   78.371
_symmetry_Int_Tables_number   1
_cell_volume   332.741
_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  0.740  0.499  0.555  1.0
  Ba  Ba1  1  0.499  0.740  0.055  1.0
  Ba  Ba2  1  0.154  0.501  0.890  1.0
  Ba  Ba3  1  0.501  0.154  0.390  1.0
  W  W4  1  0.029  0.974  0.008  1.0
  W  W5  1  0.974  0.029  0.508  1.0
  O  O6  1  0.084  0.269  0.376  1.0
  O  O7  1  0.269  0.084  0.876  1.0
  O  O8  1  0.925  0.050  0.262  1.0
  O  O9  1  0.050  0.925  0.762  1.0
  O  O10  1  0.720  0.084  0.661  1.0
  O  O11  1  0.084  0.720  0.161  1.0
  F  F12  1  0.900  0.725  0.654  1.0
  F  F13  1  0.725  0.900  0.154  1.0
  F  F14  1  0.478  0.405  0.002  1.0
  F  F15  1  0.405  0.478  0.502  1.0
  F  F16  1  0.919  0.251  0.858  1.0
  F  F17  1  0.251  0.919  0.358  1.0
  F  F18  1  0.476  0.772  0.674  1.0
  F  F19  1  0.772  0.476  0.174  1.0
[/CIF]
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The material structure described by Ba2WO3F4 crystallizes in the monoclinic Cc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), two equivalent O(3), one F(3), two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(2), one O(3), two equivalent O(1), one F(1), one F(3), two equivalent F(2), and two equivalent F(4) atoms. W(1) is bonded to one O(1), one O(3), two equivalent O(2), one F(1), and one F(3) atom to form corner-sharing WO4F2 octahedra. The corner-sharing octahedral tilt angles are 37°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one W(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ba(2) and two equivalent W(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one W(1) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one W(1) atom. In the second F site, F(2) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form a mixture of edge, face, and corner-sharing FBa4 trigonal pyramids. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one W(1) atom. In the fourth F site, F(4) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form a mixture of edge, face, and corner-sharing FBa4 tetrahedra. is represented by the CIF file [CIF]
data_Ba2WO3F4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.576
_cell_length_b   7.576
_cell_length_c   7.321
_cell_angle_alpha   62.864
_cell_angle_beta   62.864
_cell_angle_gamma   78.371
_symmetry_Int_Tables_number   1
_cell_volume   332.741
_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  0.740  0.499  0.555  1.0
  Ba  Ba1  1  0.499  0.740  0.055  1.0
  Ba  Ba2  1  0.154  0.501  0.890  1.0
  Ba  Ba3  1  0.501  0.154  0.390  1.0
  W  W4  1  0.029  0.974  0.008  1.0
  W  W5  1  0.974  0.029  0.508  1.0
  O  O6  1  0.084  0.269  0.376  1.0
  O  O7  1  0.269  0.084  0.876  1.0
  O  O8  1  0.925  0.050  0.262  1.0
  O  O9  1  0.050  0.925  0.762  1.0
  O  O10  1  0.720  0.084  0.661  1.0
  O  O11  1  0.084  0.720  0.161  1.0
  F  F12  1  0.900  0.725  0.654  1.0
  F  F13  1  0.725  0.900  0.154  1.0
  F  F14  1  0.478  0.405  0.002  1.0
  F  F15  1  0.405  0.478  0.502  1.0
  F  F16  1  0.919  0.251  0.858  1.0
  F  F17  1  0.251  0.919  0.358  1.0
  F  F18  1  0.476  0.772  0.674  1.0
  F  F19  1  0.772  0.476  0.174  1.0
[/CIF]
.