The material structure described by Ba5B4(O5F)2 crystallizes in the monoclinic C2/c space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(1), one O(3), one O(4), one O(5), three equivalent O(2), and two equivalent F(1) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(3), two equivalent O(4), three equivalent O(5), and one F(1) atom. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one Ba(3), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), three equivalent Ba(2), and one B(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(3), and one B(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(2), three equivalent Ba(3), and one B(1) atom. F(1) is bonded to one Ba(1), one Ba(3), and two equivalent Ba(2) atoms to form distorted corner-sharing FBa4 tetrahedra. is represented by the CIF card [CIF]
data_Ba5B4(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.115
_cell_length_b   11.115
_cell_length_c   8.734
_cell_angle_alpha   85.021
_cell_angle_beta   85.021
_cell_angle_gamma   37.791
_symmetry_Int_Tables_number   1
_cell_volume   658.388
_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  0.445  0.555  0.750  1.0
  Ba  Ba1  1  0.202  0.969  0.392  1.0
  Ba  Ba2  1  0.555  0.445  0.250  1.0
  Ba  Ba3  1  0.186  0.413  0.805  1.0
  Ba  Ba4  1  0.814  0.587  0.195  1.0
  Ba  Ba5  1  0.031  0.798  0.108  1.0
  Ba  Ba6  1  0.587  0.814  0.695  1.0
  Ba  Ba7  1  0.969  0.202  0.892  1.0
  Ba  Ba8  1  0.798  0.031  0.608  1.0
  Ba  Ba9  1  0.413  0.186  0.305  1.0
  B  B10  1  0.944  0.681  0.417  1.0
  B  B11  1  0.776  0.412  0.506  1.0
  B  B12  1  0.319  0.056  0.083  1.0
  B  B13  1  0.056  0.319  0.583  1.0
  B  B14  1  0.588  0.224  0.994  1.0
  B  B15  1  0.224  0.588  0.494  1.0
  B  B16  1  0.681  0.944  0.917  1.0
  B  B17  1  0.412  0.776  0.006  1.0
  O  O18  1  0.351  0.948  0.966  1.0
  O  O19  1  0.948  0.351  0.466  1.0
  O  O20  1  0.193  0.724  0.419  1.0
  O  O21  1  0.276  0.807  0.081  1.0
  O  O22  1  0.577  0.049  0.785  1.0
  O  O23  1  0.403  0.405  0.542  1.0
  O  O24  1  0.724  0.193  0.919  1.0
  O  O25  1  0.251  0.189  0.557  1.0
  O  O26  1  0.049  0.577  0.285  1.0
  O  O27  1  0.597  0.595  0.458  1.0
  O  O28  1  0.405  0.403  0.042  1.0
  O  O29  1  0.189  0.251  0.057  1.0
  O  O30  1  0.811  0.749  0.943  1.0
  O  O31  1  0.749  0.811  0.443  1.0
  O  O32  1  0.807  0.276  0.581  1.0
  O  O33  1  0.951  0.423  0.715  1.0
  O  O34  1  0.649  0.052  0.034  1.0
  O  O35  1  0.595  0.597  0.958  1.0
  O  O36  1  0.052  0.649  0.534  1.0
  O  O37  1  0.423  0.951  0.215  1.0
  F  F38  1  0.255  0.905  0.695  1.0
  F  F39  1  0.905  0.255  0.195  1.0
  F  F40  1  0.745  0.095  0.305  1.0
  F  F41  1  0.095  0.745  0.805  1.0
[/CIF]
.
The material structure described by Ba5B4(O5F)2 crystallizes in the monoclinic C2/c space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(1), one O(3), one O(4), one O(5), three equivalent O(2), and two equivalent F(1) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(3), two equivalent O(4), three equivalent O(5), and one F(1) atom. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one Ba(3), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), three equivalent Ba(2), and one B(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(3), and one B(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(2), three equivalent Ba(3), and one B(1) atom. F(1) is bonded to one Ba(1), one Ba(3), and two equivalent Ba(2) atoms to form distorted corner-sharing FBa4 tetrahedra. is represented by the CIF card [CIF]
data_Ba5B4(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.115
_cell_length_b   11.115
_cell_length_c   8.734
_cell_angle_alpha   85.021
_cell_angle_beta   85.021
_cell_angle_gamma   37.791
_symmetry_Int_Tables_number   1
_cell_volume   658.388
_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  0.445  0.555  0.750  1.0
  Ba  Ba1  1  0.202  0.969  0.392  1.0
  Ba  Ba2  1  0.555  0.445  0.250  1.0
  Ba  Ba3  1  0.186  0.413  0.805  1.0
  Ba  Ba4  1  0.814  0.587  0.195  1.0
  Ba  Ba5  1  0.031  0.798  0.108  1.0
  Ba  Ba6  1  0.587  0.814  0.695  1.0
  Ba  Ba7  1  0.969  0.202  0.892  1.0
  Ba  Ba8  1  0.798  0.031  0.608  1.0
  Ba  Ba9  1  0.413  0.186  0.305  1.0
  B  B10  1  0.944  0.681  0.417  1.0
  B  B11  1  0.776  0.412  0.506  1.0
  B  B12  1  0.319  0.056  0.083  1.0
  B  B13  1  0.056  0.319  0.583  1.0
  B  B14  1  0.588  0.224  0.994  1.0
  B  B15  1  0.224  0.588  0.494  1.0
  B  B16  1  0.681  0.944  0.917  1.0
  B  B17  1  0.412  0.776  0.006  1.0
  O  O18  1  0.351  0.948  0.966  1.0
  O  O19  1  0.948  0.351  0.466  1.0
  O  O20  1  0.193  0.724  0.419  1.0
  O  O21  1  0.276  0.807  0.081  1.0
  O  O22  1  0.577  0.049  0.785  1.0
  O  O23  1  0.403  0.405  0.542  1.0
  O  O24  1  0.724  0.193  0.919  1.0
  O  O25  1  0.251  0.189  0.557  1.0
  O  O26  1  0.049  0.577  0.285  1.0
  O  O27  1  0.597  0.595  0.458  1.0
  O  O28  1  0.405  0.403  0.042  1.0
  O  O29  1  0.189  0.251  0.057  1.0
  O  O30  1  0.811  0.749  0.943  1.0
  O  O31  1  0.749  0.811  0.443  1.0
  O  O32  1  0.807  0.276  0.581  1.0
  O  O33  1  0.951  0.423  0.715  1.0
  O  O34  1  0.649  0.052  0.034  1.0
  O  O35  1  0.595  0.597  0.958  1.0
  O  O36  1  0.052  0.649  0.534  1.0
  O  O37  1  0.423  0.951  0.215  1.0
  F  F38  1  0.255  0.905  0.695  1.0
  F  F39  1  0.905  0.255  0.195  1.0
  F  F40  1  0.745  0.095  0.305  1.0
  F  F41  1  0.095  0.745  0.805  1.0
[/CIF]
.