The structure described by BaAl3(PO7)2 crystallizes in the trigonal R-3m space group. Ba(1) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent P(1)O4 tetrahedra and faces with six equivalent Al(1)O6 octahedra. Al(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form AlO6 octahedra that share corners with four equivalent Al(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 36°. P(1) is bonded to one O(1) and three equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Ba(1)O12 cuboctahedra and corners with three equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Al(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ba(1) and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_BaAl3(PO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.349
_cell_length_b   7.349
_cell_length_c   7.349
_cell_angle_alpha   57.376
_cell_angle_beta   57.376
_cell_angle_gamma   57.376
_symmetry_Int_Tables_number   1
_cell_volume   263.682
_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  0.000  0.000  0.000  1.0
  Al  Al1  1  0.000  0.500  0.000  1.0
  Al  Al2  1  0.000  0.000  0.500  1.0
  Al  Al3  1  0.500  0.000  0.000  1.0
  P  P4  1  0.300  0.300  0.300  1.0
  P  P5  1  0.700  0.700  0.700  1.0
  O  O6  1  0.617  0.617  0.617  1.0
  O  O7  1  0.151  0.510  0.151  1.0
  O  O8  1  0.748  0.081  0.748  1.0
  O  O9  1  0.383  0.383  0.383  1.0
  O  O10  1  0.849  0.490  0.849  1.0
  O  O11  1  0.919  0.252  0.252  1.0
  O  O12  1  0.252  0.252  0.919  1.0
  O  O13  1  0.748  0.748  0.081  1.0
  O  O14  1  0.081  0.748  0.748  1.0
  O  O15  1  0.252  0.919  0.252  1.0
  O  O16  1  0.151  0.151  0.510  1.0
  O  O17  1  0.510  0.151  0.151  1.0
  O  O18  1  0.849  0.849  0.490  1.0
  O  O19  1  0.490  0.849  0.849  1.0
[/CIF]
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The structure described by BaAl3(PO7)2 crystallizes in the trigonal R-3m space group. Ba(1) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent P(1)O4 tetrahedra and faces with six equivalent Al(1)O6 octahedra. Al(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form AlO6 octahedra that share corners with four equivalent Al(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 36°. P(1) is bonded to one O(1) and three equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Ba(1)O12 cuboctahedra and corners with three equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Al(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ba(1) and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_BaAl3(PO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.349
_cell_length_b   7.349
_cell_length_c   7.349
_cell_angle_alpha   57.376
_cell_angle_beta   57.376
_cell_angle_gamma   57.376
_symmetry_Int_Tables_number   1
_cell_volume   263.682
_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  0.000  0.000  0.000  1.0
  Al  Al1  1  0.000  0.500  0.000  1.0
  Al  Al2  1  0.000  0.000  0.500  1.0
  Al  Al3  1  0.500  0.000  0.000  1.0
  P  P4  1  0.300  0.300  0.300  1.0
  P  P5  1  0.700  0.700  0.700  1.0
  O  O6  1  0.617  0.617  0.617  1.0
  O  O7  1  0.151  0.510  0.151  1.0
  O  O8  1  0.748  0.081  0.748  1.0
  O  O9  1  0.383  0.383  0.383  1.0
  O  O10  1  0.849  0.490  0.849  1.0
  O  O11  1  0.919  0.252  0.252  1.0
  O  O12  1  0.252  0.252  0.919  1.0
  O  O13  1  0.748  0.748  0.081  1.0
  O  O14  1  0.081  0.748  0.748  1.0
  O  O15  1  0.252  0.919  0.252  1.0
  O  O16  1  0.151  0.151  0.510  1.0
  O  O17  1  0.510  0.151  0.151  1.0
  O  O18  1  0.849  0.849  0.490  1.0
  O  O19  1  0.490  0.849  0.849  1.0
[/CIF]
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