The crystal structure described by Ba2P7Cl 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 10-coordinate geometry to one P(3), two equivalent P(5), four equivalent P(2), and three equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one P(1), two equivalent P(2), two equivalent P(5), three equivalent P(4), and one Cl(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(4), and two equivalent P(5) atoms. In the second P site, P(2) is bonded to one Ba(2), two equivalent Ba(1), one P(3), and one P(5) atom to form PBa3P2 trigonal bipyramids that share corners with two equivalent P(4)Ba3P2 square pyramids, corners with two equivalent P(3)BaP3 tetrahedra, corners with two equivalent P(2)Ba3P2 trigonal bipyramids, corners with five equivalent Cl(1)Ba4 trigonal pyramids,  an edgeedge with one P(4)Ba3P2 square pyramid, edges with three equivalent P(2)Ba3P2 trigonal bipyramids, and  an edgeedge with one Cl(1)Ba4 trigonal pyramid. In the third P site, P(3) is bonded to one Ba(1), one P(4), and two equivalent P(2) atoms to form PBaP3 tetrahedra that share corners with four equivalent P(2)Ba3P2 trigonal bipyramids and corners with three equivalent Cl(1)Ba4 trigonal pyramids. In the fourth P site, P(4) is bonded to three equivalent Ba(2), one P(1), and one P(3) atom to form distorted PBa3P2 square pyramids that share corners with two equivalent P(4)Ba3P2 square pyramids, corners with four equivalent P(2)Ba3P2 trigonal bipyramids, corners with three equivalent Cl(1)Ba4 trigonal pyramids, edges with two equivalent P(4)Ba3P2 square pyramids, and edges with two equivalent P(2)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(2), and one P(5) atom. Cl(1) is bonded to one Ba(2) and three equivalent Ba(1) atoms to form distorted ClBa4 trigonal pyramids that share corners with three equivalent P(4)Ba3P2 square pyramids, corners with three equivalent P(3)BaP3 tetrahedra, corners with ten equivalent P(2)Ba3P2 trigonal bipyramids, corners with two equivalent Cl(1)Ba4 trigonal pyramids, edges with two equivalent P(2)Ba3P2 trigonal bipyramids, and edges with two equivalent Cl(1)Ba4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2P7Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.930
_cell_length_b   6.422
_cell_length_c   11.880
_cell_angle_alpha   84.768
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   526.435
_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  0.250  0.229  0.954  1.0
  Ba  Ba1  1  0.250  0.433  0.347  1.0
  Ba  Ba2  1  0.750  0.771  0.046  1.0
  Ba  Ba3  1  0.750  0.567  0.653  1.0
  P  P4  1  0.250  0.009  0.551  1.0
  P  P5  1  0.994  0.117  0.195  1.0
  P  P6  1  0.750  0.322  0.222  1.0
  P  P7  1  0.250  0.674  0.593  1.0
  P  P8  1  0.420  0.145  0.687  1.0
  P  P9  1  0.080  0.145  0.687  1.0
  P  P10  1  0.920  0.855  0.313  1.0
  P  P11  1  0.006  0.883  0.805  1.0
  P  P12  1  0.250  0.678  0.778  1.0
  P  P13  1  0.494  0.883  0.805  1.0
  P  P14  1  0.580  0.855  0.313  1.0
  P  P15  1  0.750  0.326  0.407  1.0
  P  P16  1  0.506  0.117  0.195  1.0
  P  P17  1  0.750  0.991  0.449  1.0
  Cl  Cl18  1  0.750  0.365  0.911  1.0
  Cl  Cl19  1  0.250  0.635  0.089  1.0
[/CIF]
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The crystal structure described by Ba2P7Cl 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 10-coordinate geometry to one P(3), two equivalent P(5), four equivalent P(2), and three equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one P(1), two equivalent P(2), two equivalent P(5), three equivalent P(4), and one Cl(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(4), and two equivalent P(5) atoms. In the second P site, P(2) is bonded to one Ba(2), two equivalent Ba(1), one P(3), and one P(5) atom to form PBa3P2 trigonal bipyramids that share corners with two equivalent P(4)Ba3P2 square pyramids, corners with two equivalent P(3)BaP3 tetrahedra, corners with two equivalent P(2)Ba3P2 trigonal bipyramids, corners with five equivalent Cl(1)Ba4 trigonal pyramids,  an edgeedge with one P(4)Ba3P2 square pyramid, edges with three equivalent P(2)Ba3P2 trigonal bipyramids, and  an edgeedge with one Cl(1)Ba4 trigonal pyramid. In the third P site, P(3) is bonded to one Ba(1), one P(4), and two equivalent P(2) atoms to form PBaP3 tetrahedra that share corners with four equivalent P(2)Ba3P2 trigonal bipyramids and corners with three equivalent Cl(1)Ba4 trigonal pyramids. In the fourth P site, P(4) is bonded to three equivalent Ba(2), one P(1), and one P(3) atom to form distorted PBa3P2 square pyramids that share corners with two equivalent P(4)Ba3P2 square pyramids, corners with four equivalent P(2)Ba3P2 trigonal bipyramids, corners with three equivalent Cl(1)Ba4 trigonal pyramids, edges with two equivalent P(4)Ba3P2 square pyramids, and edges with two equivalent P(2)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(2), and one P(5) atom. Cl(1) is bonded to one Ba(2) and three equivalent Ba(1) atoms to form distorted ClBa4 trigonal pyramids that share corners with three equivalent P(4)Ba3P2 square pyramids, corners with three equivalent P(3)BaP3 tetrahedra, corners with ten equivalent P(2)Ba3P2 trigonal bipyramids, corners with two equivalent Cl(1)Ba4 trigonal pyramids, edges with two equivalent P(2)Ba3P2 trigonal bipyramids, and edges with two equivalent Cl(1)Ba4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2P7Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.930
_cell_length_b   6.422
_cell_length_c   11.880
_cell_angle_alpha   84.768
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   526.435
_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  0.250  0.229  0.954  1.0
  Ba  Ba1  1  0.250  0.433  0.347  1.0
  Ba  Ba2  1  0.750  0.771  0.046  1.0
  Ba  Ba3  1  0.750  0.567  0.653  1.0
  P  P4  1  0.250  0.009  0.551  1.0
  P  P5  1  0.994  0.117  0.195  1.0
  P  P6  1  0.750  0.322  0.222  1.0
  P  P7  1  0.250  0.674  0.593  1.0
  P  P8  1  0.420  0.145  0.687  1.0
  P  P9  1  0.080  0.145  0.687  1.0
  P  P10  1  0.920  0.855  0.313  1.0
  P  P11  1  0.006  0.883  0.805  1.0
  P  P12  1  0.250  0.678  0.778  1.0
  P  P13  1  0.494  0.883  0.805  1.0
  P  P14  1  0.580  0.855  0.313  1.0
  P  P15  1  0.750  0.326  0.407  1.0
  P  P16  1  0.506  0.117  0.195  1.0
  P  P17  1  0.750  0.991  0.449  1.0
  Cl  Cl18  1  0.750  0.365  0.911  1.0
  Cl  Cl19  1  0.250  0.635  0.089  1.0
[/CIF]
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