The structure described by Ba5P4 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to three equivalent P(1) and three equivalent P(2) atoms. In the second Ba site, Ba(2) is bonded to two equivalent P(1) and four equivalent P(2) atoms to form corner-sharing BaP6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one Ba(2) and six equivalent Ba(1) atoms to form a mixture of distorted edge and corner-sharing PBa7 pentagonal bipyramids. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Ba(2), six equivalent Ba(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5P4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.431
_cell_length_b   8.511
_cell_length_c   9.367
_cell_angle_alpha   90.000
_cell_angle_beta   116.746
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   600.199
_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  0.020  0.663  0.705  1.0
  Ba  Ba1  1  0.685  0.337  0.705  1.0
  Ba  Ba2  1  0.185  0.163  0.705  1.0
  Ba  Ba3  1  0.520  0.837  0.705  1.0
  Ba  Ba4  1  0.980  0.337  0.295  1.0
  Ba  Ba5  1  0.315  0.663  0.295  1.0
  Ba  Ba6  1  0.815  0.837  0.295  1.0
  Ba  Ba7  1  0.480  0.163  0.295  1.0
  Ba  Ba8  1  0.500  0.500  0.000  1.0
  Ba  Ba9  1  0.000  1.000  0.000  1.0
  P  P10  1  0.303  0.500  0.606  1.0
  P  P11  1  0.803  1.000  0.606  1.0
  P  P12  1  0.697  0.500  0.394  1.0
  P  P13  1  0.197  1.000  0.394  1.0
  P  P14  1  0.403  0.905  1.000  1.0
  P  P15  1  0.597  0.095  0.000  1.0
  P  P16  1  0.097  0.405  0.000  1.0
  P  P17  1  0.903  0.595  1.000  1.0
[/CIF]
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The structure described by Ba5P4 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to three equivalent P(1) and three equivalent P(2) atoms. In the second Ba site, Ba(2) is bonded to two equivalent P(1) and four equivalent P(2) atoms to form corner-sharing BaP6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one Ba(2) and six equivalent Ba(1) atoms to form a mixture of distorted edge and corner-sharing PBa7 pentagonal bipyramids. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Ba(2), six equivalent Ba(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5P4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.431
_cell_length_b   8.511
_cell_length_c   9.367
_cell_angle_alpha   90.000
_cell_angle_beta   116.746
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   600.199
_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  0.020  0.663  0.705  1.0
  Ba  Ba1  1  0.685  0.337  0.705  1.0
  Ba  Ba2  1  0.185  0.163  0.705  1.0
  Ba  Ba3  1  0.520  0.837  0.705  1.0
  Ba  Ba4  1  0.980  0.337  0.295  1.0
  Ba  Ba5  1  0.315  0.663  0.295  1.0
  Ba  Ba6  1  0.815  0.837  0.295  1.0
  Ba  Ba7  1  0.480  0.163  0.295  1.0
  Ba  Ba8  1  0.500  0.500  0.000  1.0
  Ba  Ba9  1  0.000  1.000  0.000  1.0
  P  P10  1  0.303  0.500  0.606  1.0
  P  P11  1  0.803  1.000  0.606  1.0
  P  P12  1  0.697  0.500  0.394  1.0
  P  P13  1  0.197  1.000  0.394  1.0
  P  P14  1  0.403  0.905  1.000  1.0
  P  P15  1  0.597  0.095  0.000  1.0
  P  P16  1  0.097  0.405  0.000  1.0
  P  P17  1  0.903  0.595  1.000  1.0
[/CIF]
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