The material described by Ba2P7Br crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one P(2), two equivalent P(5), four equivalent P(4), and four equivalent Br(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one P(1), two equivalent P(4), two equivalent P(5), three equivalent P(3), and one Br(1) atom. There are five inequivalent P sites. In the first P site, P(1) is bonded in a 4-coordinate geometry to one Ba(2), one P(3), and two equivalent P(5) atoms. In the second P site, P(2) is bonded to one Ba(1), one P(3), and two equivalent P(4) atoms to form corner-sharing PBaP3 tetrahedra. In the third P site, P(3) is bonded to three equivalent Ba(2), one P(1), and one P(2) atom to form a mixture of distorted corner and edge-sharing PBa3P2 square pyramids. In the fourth P site, P(4) is bonded to one Ba(2), two equivalent Ba(1), one P(2), and one P(5) atom to form PBa3P2 trigonal bipyramids that share corners with two equivalent P(3)Ba3P2 square pyramids, corners with two equivalent P(2)BaP3 tetrahedra, corners with two equivalent P(4)Ba3P2 trigonal bipyramids,  an edgeedge with one P(3)Ba3P2 square pyramid, and edges with three equivalent P(4)Ba3P2 trigonal bipyramids. In the fifth P site, P(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one P(1), one P(4), and one P(5) atom. Br(1) is bonded in a 5-coordinate geometry to one Ba(2) and four equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2P7Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.946
_cell_length_b   6.381
_cell_length_c   11.999
_cell_angle_alpha   84.133
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   529.014
_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  0.750  0.287  0.045  1.0
  Ba  Ba1  1  0.250  0.713  0.955  1.0
  Ba  Ba2  1  0.750  0.067  0.648  1.0
  Ba  Ba3  1  0.250  0.933  0.352  1.0
  P  P4  1  0.750  0.494  0.447  1.0
  P  P5  1  0.250  0.506  0.553  1.0
  P  P6  1  0.750  0.830  0.224  1.0
  P  P7  1  0.250  0.170  0.776  1.0
  P  P8  1  0.750  0.829  0.406  1.0
  P  P9  1  0.250  0.171  0.594  1.0
  P  P10  1  0.508  0.627  0.197  1.0
  P  P11  1  0.008  0.373  0.803  1.0
  P  P12  1  0.492  0.373  0.803  1.0
  P  P13  1  0.992  0.627  0.197  1.0
  P  P14  1  0.582  0.362  0.313  1.0
  P  P15  1  0.082  0.638  0.687  1.0
  P  P16  1  0.418  0.638  0.687  1.0
  P  P17  1  0.918  0.362  0.313  1.0
  Br  Br18  1  0.750  0.846  0.914  1.0
  Br  Br19  1  0.250  0.154  0.086  1.0
[/CIF]
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The material described by Ba2P7Br crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one P(2), two equivalent P(5), four equivalent P(4), and four equivalent Br(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one P(1), two equivalent P(4), two equivalent P(5), three equivalent P(3), and one Br(1) atom. There are five inequivalent P sites. In the first P site, P(1) is bonded in a 4-coordinate geometry to one Ba(2), one P(3), and two equivalent P(5) atoms. In the second P site, P(2) is bonded to one Ba(1), one P(3), and two equivalent P(4) atoms to form corner-sharing PBaP3 tetrahedra. In the third P site, P(3) is bonded to three equivalent Ba(2), one P(1), and one P(2) atom to form a mixture of distorted corner and edge-sharing PBa3P2 square pyramids. In the fourth P site, P(4) is bonded to one Ba(2), two equivalent Ba(1), one P(2), and one P(5) atom to form PBa3P2 trigonal bipyramids that share corners with two equivalent P(3)Ba3P2 square pyramids, corners with two equivalent P(2)BaP3 tetrahedra, corners with two equivalent P(4)Ba3P2 trigonal bipyramids,  an edgeedge with one P(3)Ba3P2 square pyramid, and edges with three equivalent P(4)Ba3P2 trigonal bipyramids. In the fifth P site, P(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one P(1), one P(4), and one P(5) atom. Br(1) is bonded in a 5-coordinate geometry to one Ba(2) and four equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2P7Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.946
_cell_length_b   6.381
_cell_length_c   11.999
_cell_angle_alpha   84.133
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   529.014
_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  0.750  0.287  0.045  1.0
  Ba  Ba1  1  0.250  0.713  0.955  1.0
  Ba  Ba2  1  0.750  0.067  0.648  1.0
  Ba  Ba3  1  0.250  0.933  0.352  1.0
  P  P4  1  0.750  0.494  0.447  1.0
  P  P5  1  0.250  0.506  0.553  1.0
  P  P6  1  0.750  0.830  0.224  1.0
  P  P7  1  0.250  0.170  0.776  1.0
  P  P8  1  0.750  0.829  0.406  1.0
  P  P9  1  0.250  0.171  0.594  1.0
  P  P10  1  0.508  0.627  0.197  1.0
  P  P11  1  0.008  0.373  0.803  1.0
  P  P12  1  0.492  0.373  0.803  1.0
  P  P13  1  0.992  0.627  0.197  1.0
  P  P14  1  0.582  0.362  0.313  1.0
  P  P15  1  0.082  0.638  0.687  1.0
  P  P16  1  0.418  0.638  0.687  1.0
  P  P17  1  0.918  0.362  0.313  1.0
  Br  Br18  1  0.750  0.846  0.914  1.0
  Br  Br19  1  0.250  0.154  0.086  1.0
[/CIF]
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