The material described by Ba4OF6 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent F(1), and four equivalent F(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(1), three equivalent F(1), and three equivalent F(2) atoms. O(1) is bonded to one Ba(2) and three equivalent Ba(1) atoms to form OBa4 tetrahedra that share corners with six equivalent F(1)Ba4 tetrahedra and edges with three equivalent F(1)Ba4 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Ba(2) and three equivalent Ba(1) atoms to form distorted FBa4 tetrahedra that share corners with two equivalent O(1)Ba4 tetrahedra, corners with eight equivalent F(1)Ba4 tetrahedra, and  an edgeedge with one O(1)Ba4 tetrahedra. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Ba(2) and four equivalent Ba(1) atoms. is represented by the CIF card [CIF]
data_Ba4OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.974
_cell_length_b   8.974
_cell_length_c   6.736
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   469.870
_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  0.184  0.816  0.980  1.0
  Ba  Ba1  1  0.333  0.667  0.466  1.0
  Ba  Ba2  1  0.184  0.368  0.980  1.0
  Ba  Ba3  1  0.632  0.816  0.980  1.0
  Ba  Ba4  1  0.368  0.184  0.480  1.0
  Ba  Ba5  1  0.667  0.333  0.966  1.0
  Ba  Ba6  1  0.816  0.632  0.480  1.0
  Ba  Ba7  1  0.816  0.184  0.480  1.0
  O  O8  1  0.333  0.667  0.098  1.0
  O  O9  1  0.667  0.333  0.598  1.0
  F  F10  1  0.148  0.852  0.383  1.0
  F  F11  1  0.071  0.535  0.724  1.0
  F  F12  1  0.148  0.296  0.383  1.0
  F  F13  1  0.465  0.929  0.724  1.0
  F  F14  1  0.465  0.535  0.724  1.0
  F  F15  1  0.296  0.148  0.883  1.0
  F  F16  1  0.704  0.852  0.383  1.0
  F  F17  1  0.535  0.465  0.224  1.0
  F  F18  1  0.535  0.071  0.224  1.0
  F  F19  1  0.852  0.704  0.883  1.0
  F  F20  1  0.929  0.465  0.224  1.0
  F  F21  1  0.852  0.148  0.883  1.0
[/CIF]
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The material described by Ba4OF6 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent F(1), and four equivalent F(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(1), three equivalent F(1), and three equivalent F(2) atoms. O(1) is bonded to one Ba(2) and three equivalent Ba(1) atoms to form OBa4 tetrahedra that share corners with six equivalent F(1)Ba4 tetrahedra and edges with three equivalent F(1)Ba4 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Ba(2) and three equivalent Ba(1) atoms to form distorted FBa4 tetrahedra that share corners with two equivalent O(1)Ba4 tetrahedra, corners with eight equivalent F(1)Ba4 tetrahedra, and  an edgeedge with one O(1)Ba4 tetrahedra. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Ba(2) and four equivalent Ba(1) atoms. is represented by the CIF card [CIF]
data_Ba4OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.974
_cell_length_b   8.974
_cell_length_c   6.736
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   469.870
_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  0.184  0.816  0.980  1.0
  Ba  Ba1  1  0.333  0.667  0.466  1.0
  Ba  Ba2  1  0.184  0.368  0.980  1.0
  Ba  Ba3  1  0.632  0.816  0.980  1.0
  Ba  Ba4  1  0.368  0.184  0.480  1.0
  Ba  Ba5  1  0.667  0.333  0.966  1.0
  Ba  Ba6  1  0.816  0.632  0.480  1.0
  Ba  Ba7  1  0.816  0.184  0.480  1.0
  O  O8  1  0.333  0.667  0.098  1.0
  O  O9  1  0.667  0.333  0.598  1.0
  F  F10  1  0.148  0.852  0.383  1.0
  F  F11  1  0.071  0.535  0.724  1.0
  F  F12  1  0.148  0.296  0.383  1.0
  F  F13  1  0.465  0.929  0.724  1.0
  F  F14  1  0.465  0.535  0.724  1.0
  F  F15  1  0.296  0.148  0.883  1.0
  F  F16  1  0.704  0.852  0.383  1.0
  F  F17  1  0.535  0.465  0.224  1.0
  F  F18  1  0.535  0.071  0.224  1.0
  F  F19  1  0.852  0.704  0.883  1.0
  F  F20  1  0.929  0.465  0.224  1.0
  F  F21  1  0.852  0.148  0.883  1.0
[/CIF]
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