The crystal structure described by Ba3AlP3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to two equivalent P(2) and four equivalent P(1) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one Al(1), one P(1), and five equivalent P(2) atoms. Al(1) is bonded to two equivalent Ba(2), two equivalent P(1), and two equivalent P(2) atoms to form distorted edge-sharing AlBa2P4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to two equivalent Ba(2), four equivalent Ba(1), and two equivalent Al(1) atoms. In the second P site, P(2) is bonded in a 7-coordinate geometry to one Ba(1), five equivalent Ba(2), and one Al(1) atom. is represented by the CIF file [CIF]
data_Ba3AlP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.322
_cell_length_b   10.322
_cell_length_c   13.087
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   141.492
_symmetry_Int_Tables_number   1
_cell_volume   868.099
_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  0.838  0.838  0.345  1.0
  Ba  Ba1  1  0.162  0.162  0.655  1.0
  Ba  Ba2  1  0.662  0.662  0.845  1.0
  Ba  Ba3  1  0.338  0.338  0.155  1.0
  Ba  Ba4  1  0.860  0.508  0.130  1.0
  Ba  Ba5  1  0.492  0.140  0.870  1.0
  Ba  Ba6  1  0.992  0.640  0.630  1.0
  Ba  Ba7  1  0.360  0.008  0.370  1.0
  Ba  Ba8  1  0.140  0.492  0.870  1.0
  Ba  Ba9  1  0.508  0.860  0.130  1.0
  Ba  Ba10  1  0.008  0.360  0.370  1.0
  Ba  Ba11  1  0.640  0.992  0.630  1.0
  Al  Al12  1  0.082  0.918  0.000  1.0
  Al  Al13  1  0.582  0.418  0.500  1.0
  Al  Al14  1  0.918  0.082  0.000  1.0
  Al  Al15  1  0.418  0.582  0.500  1.0
  P  P16  1  0.800  0.800  0.092  1.0
  P  P17  1  0.200  0.200  0.908  1.0
  P  P18  1  0.700  0.700  0.592  1.0
  P  P19  1  0.300  0.300  0.408  1.0
  P  P20  1  0.030  0.340  0.116  1.0
  P  P21  1  0.660  0.970  0.884  1.0
  P  P22  1  0.160  0.470  0.616  1.0
  P  P23  1  0.530  0.840  0.384  1.0
  P  P24  1  0.970  0.660  0.884  1.0
  P  P25  1  0.340  0.030  0.116  1.0
  P  P26  1  0.840  0.530  0.384  1.0
  P  P27  1  0.470  0.160  0.616  1.0
[/CIF]
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The crystal structure described by Ba3AlP3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to two equivalent P(2) and four equivalent P(1) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one Al(1), one P(1), and five equivalent P(2) atoms. Al(1) is bonded to two equivalent Ba(2), two equivalent P(1), and two equivalent P(2) atoms to form distorted edge-sharing AlBa2P4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to two equivalent Ba(2), four equivalent Ba(1), and two equivalent Al(1) atoms. In the second P site, P(2) is bonded in a 7-coordinate geometry to one Ba(1), five equivalent Ba(2), and one Al(1) atom. is represented by the CIF file [CIF]
data_Ba3AlP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.322
_cell_length_b   10.322
_cell_length_c   13.087
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   141.492
_symmetry_Int_Tables_number   1
_cell_volume   868.099
_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  0.838  0.838  0.345  1.0
  Ba  Ba1  1  0.162  0.162  0.655  1.0
  Ba  Ba2  1  0.662  0.662  0.845  1.0
  Ba  Ba3  1  0.338  0.338  0.155  1.0
  Ba  Ba4  1  0.860  0.508  0.130  1.0
  Ba  Ba5  1  0.492  0.140  0.870  1.0
  Ba  Ba6  1  0.992  0.640  0.630  1.0
  Ba  Ba7  1  0.360  0.008  0.370  1.0
  Ba  Ba8  1  0.140  0.492  0.870  1.0
  Ba  Ba9  1  0.508  0.860  0.130  1.0
  Ba  Ba10  1  0.008  0.360  0.370  1.0
  Ba  Ba11  1  0.640  0.992  0.630  1.0
  Al  Al12  1  0.082  0.918  0.000  1.0
  Al  Al13  1  0.582  0.418  0.500  1.0
  Al  Al14  1  0.918  0.082  0.000  1.0
  Al  Al15  1  0.418  0.582  0.500  1.0
  P  P16  1  0.800  0.800  0.092  1.0
  P  P17  1  0.200  0.200  0.908  1.0
  P  P18  1  0.700  0.700  0.592  1.0
  P  P19  1  0.300  0.300  0.408  1.0
  P  P20  1  0.030  0.340  0.116  1.0
  P  P21  1  0.660  0.970  0.884  1.0
  P  P22  1  0.160  0.470  0.616  1.0
  P  P23  1  0.530  0.840  0.384  1.0
  P  P24  1  0.970  0.660  0.884  1.0
  P  P25  1  0.340  0.030  0.116  1.0
  P  P26  1  0.840  0.530  0.384  1.0
  P  P27  1  0.470  0.160  0.616  1.0
[/CIF]
.