The material structure described by Ba4OBr6 crystallizes in the orthorhombic P2_12_12_1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted single-bond geometry to one O(1), one Br(1), one Br(3), one Br(4), and two equivalent Br(2) atoms. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one O(1), one Br(3), one Br(5), two equivalent Br(1), and two equivalent Br(2) atoms. In the third Ba site, Ba(3) is bonded to one Br(1), one Br(3), one Br(4), and three equivalent Br(6) atoms to form a mixture of distorted corner and edge-sharing BaBr6 octahedra. The corner-sharing octahedral tilt angles are 30°. In the fourth Ba site, Ba(4) is bonded in a 1-coordinate geometry to one O(1), one Br(3), one Br(6), two equivalent Br(4), and two equivalent Br(5) atoms. O(1) is bonded in a trigonal planar geometry to one Ba(1), one Ba(2), and one Ba(4) atom. There are six inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(3), and two equivalent Ba(2) atoms. In the second Br site, Br(2) is bonded in a rectangular see-saw-like geometry to two equivalent Ba(1) and two equivalent Ba(2) atoms. In the third Br site, Br(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Ba(4) atom. In the fourth Br site, Br(4) is bonded to one Ba(1), one Ba(3), and two equivalent Ba(4) atoms to form a mixture of distorted corner and edge-sharing BrBa4 tetrahedra. In the fifth Br site, Br(5) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2) and two equivalent Ba(4) atoms. In the sixth Br site, Br(6) is bonded to one Ba(4) and three equivalent Ba(3) atoms to form a mixture of distorted corner and edge-sharing BrBa4 trigonal pyramids. is represented by the CIF file [CIF]
data_Ba4Br6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.300
_cell_length_b   12.685
_cell_length_c   22.232
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1776.829
_cell_formula_units_Z   4
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  0.071  0.523  0.690  1.0
  Ba  Ba1  1  0.471  0.778  0.703  1.0
  Ba  Ba2  1  0.452  0.165  0.574  1.0
  Ba  Ba3  1  0.450  0.589  0.545  1.0
  Ba  Ba4  1  0.950  0.911  0.455  1.0
  Ba  Ba5  1  0.952  0.335  0.426  1.0
  Ba  Ba6  1  0.971  0.722  0.297  1.0
  Ba  Ba7  1  0.571  0.977  0.310  1.0
  Ba  Ba8  1  0.429  0.477  0.190  1.0
  Ba  Ba9  1  0.029  0.222  0.203  1.0
  Ba  Ba10  1  0.048  0.835  0.074  1.0
  Ba  Ba11  1  0.050  0.411  0.045  1.0
  Ba  Ba12  1  0.550  0.089  0.955  1.0
  Ba  Ba13  1  0.548  0.665  0.926  1.0
  Ba  Ba14  1  0.529  0.278  0.797  1.0
  Ba  Ba15  1  0.929  0.023  0.810  1.0
  Br  Br16  1  0.480  0.049  0.703  1.0
  Br  Br17  1  0.973  0.765  0.752  1.0
  Br  Br18  1  0.504  0.376  0.650  1.0
  Br  Br19  1  0.950  0.489  0.544  1.0
  Br  Br20  1  0.724  0.804  0.574  1.0
  Br  Br21  1  0.951  0.153  0.537  1.0
  Br  Br22  1  0.451  0.347  0.463  1.0
  Br  Br23  1  0.224  0.696  0.426  1.0
  Br  Br24  1  0.450  0.011  0.456  1.0
  Br  Br25  1  0.004  0.124  0.350  1.0
  Br  Br26  1  0.473  0.735  0.248  1.0
  Br  Br27  1  0.980  0.451  0.297  1.0
  Br  Br28  1  0.020  0.951  0.203  1.0
  Br  Br29  1  0.527  0.235  0.252  1.0
  Br  Br30  1  0.996  0.624  0.150  1.0
  Br  Br31  1  0.550  0.511  0.044  1.0
  Br  Br32  1  0.776  0.196  0.074  1.0
  Br  Br33  1  0.549  0.847  0.037  1.0
  Br  Br34  1  0.049  0.653  0.963  1.0
  Br  Br35  1  0.276  0.304  0.926  1.0
  Br  Br36  1  0.050  0.989  0.956  1.0
  Br  Br37  1  0.496  0.876  0.850  1.0
  Br  Br38  1  0.027  0.265  0.748  1.0
  Br  Br39  1  0.520  0.549  0.797  1.0
  O  O40  1  0.324  0.635  0.644  1.0
  O  O41  1  0.824  0.865  0.356  1.0
  O  O42  1  0.176  0.365  0.144  1.0
  O  O43  1  0.676  0.135  0.856  1.0
[/CIF]
.
The material structure described by Ba4OBr6 crystallizes in the orthorhombic P2_12_12_1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted single-bond geometry to one O(1), one Br(1), one Br(3), one Br(4), and two equivalent Br(2) atoms. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one O(1), one Br(3), one Br(5), two equivalent Br(1), and two equivalent Br(2) atoms. In the third Ba site, Ba(3) is bonded to one Br(1), one Br(3), one Br(4), and three equivalent Br(6) atoms to form a mixture of distorted corner and edge-sharing BaBr6 octahedra. The corner-sharing octahedral tilt angles are 30°. In the fourth Ba site, Ba(4) is bonded in a 1-coordinate geometry to one O(1), one Br(3), one Br(6), two equivalent Br(4), and two equivalent Br(5) atoms. O(1) is bonded in a trigonal planar geometry to one Ba(1), one Ba(2), and one Ba(4) atom. There are six inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(3), and two equivalent Ba(2) atoms. In the second Br site, Br(2) is bonded in a rectangular see-saw-like geometry to two equivalent Ba(1) and two equivalent Ba(2) atoms. In the third Br site, Br(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Ba(4) atom. In the fourth Br site, Br(4) is bonded to one Ba(1), one Ba(3), and two equivalent Ba(4) atoms to form a mixture of distorted corner and edge-sharing BrBa4 tetrahedra. In the fifth Br site, Br(5) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2) and two equivalent Ba(4) atoms. In the sixth Br site, Br(6) is bonded to one Ba(4) and three equivalent Ba(3) atoms to form a mixture of distorted corner and edge-sharing BrBa4 trigonal pyramids. is represented by the CIF file [CIF]
data_Ba4Br6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.300
_cell_length_b   12.685
_cell_length_c   22.232
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1776.829
_cell_formula_units_Z   4
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  0.071  0.523  0.690  1.0
  Ba  Ba1  1  0.471  0.778  0.703  1.0
  Ba  Ba2  1  0.452  0.165  0.574  1.0
  Ba  Ba3  1  0.450  0.589  0.545  1.0
  Ba  Ba4  1  0.950  0.911  0.455  1.0
  Ba  Ba5  1  0.952  0.335  0.426  1.0
  Ba  Ba6  1  0.971  0.722  0.297  1.0
  Ba  Ba7  1  0.571  0.977  0.310  1.0
  Ba  Ba8  1  0.429  0.477  0.190  1.0
  Ba  Ba9  1  0.029  0.222  0.203  1.0
  Ba  Ba10  1  0.048  0.835  0.074  1.0
  Ba  Ba11  1  0.050  0.411  0.045  1.0
  Ba  Ba12  1  0.550  0.089  0.955  1.0
  Ba  Ba13  1  0.548  0.665  0.926  1.0
  Ba  Ba14  1  0.529  0.278  0.797  1.0
  Ba  Ba15  1  0.929  0.023  0.810  1.0
  Br  Br16  1  0.480  0.049  0.703  1.0
  Br  Br17  1  0.973  0.765  0.752  1.0
  Br  Br18  1  0.504  0.376  0.650  1.0
  Br  Br19  1  0.950  0.489  0.544  1.0
  Br  Br20  1  0.724  0.804  0.574  1.0
  Br  Br21  1  0.951  0.153  0.537  1.0
  Br  Br22  1  0.451  0.347  0.463  1.0
  Br  Br23  1  0.224  0.696  0.426  1.0
  Br  Br24  1  0.450  0.011  0.456  1.0
  Br  Br25  1  0.004  0.124  0.350  1.0
  Br  Br26  1  0.473  0.735  0.248  1.0
  Br  Br27  1  0.980  0.451  0.297  1.0
  Br  Br28  1  0.020  0.951  0.203  1.0
  Br  Br29  1  0.527  0.235  0.252  1.0
  Br  Br30  1  0.996  0.624  0.150  1.0
  Br  Br31  1  0.550  0.511  0.044  1.0
  Br  Br32  1  0.776  0.196  0.074  1.0
  Br  Br33  1  0.549  0.847  0.037  1.0
  Br  Br34  1  0.049  0.653  0.963  1.0
  Br  Br35  1  0.276  0.304  0.926  1.0
  Br  Br36  1  0.050  0.989  0.956  1.0
  Br  Br37  1  0.496  0.876  0.850  1.0
  Br  Br38  1  0.027  0.265  0.748  1.0
  Br  Br39  1  0.520  0.549  0.797  1.0
  O  O40  1  0.324  0.635  0.644  1.0
  O  O41  1  0.824  0.865  0.356  1.0
  O  O42  1  0.176  0.365  0.144  1.0
  O  O43  1  0.676  0.135  0.856  1.0
[/CIF]
.