The material described by Ba8P5Br crystallizes in the tetragonal I-4 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one P(2), four equivalent P(1), and one Br(1) atom. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one P(2), four equivalent P(1), and one Br(1) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Ba(2) atoms. In the second P site, P(2) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Ba(2) atoms. Br(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Ba(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba8P5Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.572
_cell_length_b   8.572
_cell_length_c   8.572
_cell_angle_alpha   109.275
_cell_angle_beta   109.275
_cell_angle_gamma   109.865
_symmetry_Int_Tables_number   1
_cell_volume   484.837
_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
  Ba  Ba0  1  0.001  0.379  0.495  1.0
  Ba  Ba1  1  0.483  0.987  0.343  1.0
  Ba  Ba2  1  0.144  0.140  0.157  1.0
  Ba  Ba3  1  0.385  0.507  0.005  1.0
  Ba  Ba4  1  0.621  0.615  0.622  1.0
  Ba  Ba5  1  0.493  0.999  0.878  1.0
  Ba  Ba6  1  0.013  0.856  0.496  1.0
  Ba  Ba7  1  0.860  0.517  0.004  1.0
  P  P8  1  0.119  0.755  0.875  1.0
  P  P9  1  0.245  0.620  0.364  1.0
  P  P10  1  0.380  0.244  0.625  1.0
  P  P11  1  0.625  0.375  0.250  1.0
  P  P12  1  0.756  0.881  0.136  1.0
  Br  Br13  1  0.875  0.125  0.750  1.0
[/CIF]
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The material described by Ba8P5Br crystallizes in the tetragonal I-4 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one P(2), four equivalent P(1), and one Br(1) atom. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one P(2), four equivalent P(1), and one Br(1) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Ba(2) atoms. In the second P site, P(2) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Ba(2) atoms. Br(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Ba(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba8P5Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.572
_cell_length_b   8.572
_cell_length_c   8.572
_cell_angle_alpha   109.275
_cell_angle_beta   109.275
_cell_angle_gamma   109.865
_symmetry_Int_Tables_number   1
_cell_volume   484.837
_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
  Ba  Ba0  1  0.001  0.379  0.495  1.0
  Ba  Ba1  1  0.483  0.987  0.343  1.0
  Ba  Ba2  1  0.144  0.140  0.157  1.0
  Ba  Ba3  1  0.385  0.507  0.005  1.0
  Ba  Ba4  1  0.621  0.615  0.622  1.0
  Ba  Ba5  1  0.493  0.999  0.878  1.0
  Ba  Ba6  1  0.013  0.856  0.496  1.0
  Ba  Ba7  1  0.860  0.517  0.004  1.0
  P  P8  1  0.119  0.755  0.875  1.0
  P  P9  1  0.245  0.620  0.364  1.0
  P  P10  1  0.380  0.244  0.625  1.0
  P  P11  1  0.625  0.375  0.250  1.0
  P  P12  1  0.756  0.881  0.136  1.0
  Br  Br13  1  0.875  0.125  0.750  1.0
[/CIF]
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