The structure described by Al2PO7 crystallizes in the monoclinic C2/m space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. In the second Al site, Al(2) is bonded to one O(1), one O(2), one O(4), and two equivalent O(5) atoms to form distorted AlO5 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with two equivalent Al(2)O5 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Al(2) and two equivalent Al(1) atoms. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Al(1) and one Al(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al2PO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.223
_cell_length_b   7.860
_cell_length_c   7.860
_cell_angle_alpha   64.059
_cell_angle_beta   71.685
_cell_angle_gamma   71.685
_symmetry_Int_Tables_number   1
_cell_volume   269.504
_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
  Al  Al0  1  0.000  0.781  0.219  1.0
  Al  Al1  1  0.000  0.219  0.781  1.0
  Al  Al2  1  0.437  0.803  0.803  1.0
  Al  Al3  1  0.563  0.197  0.197  1.0
  P  P4  1  0.082  0.649  0.649  1.0
  P  P5  1  0.918  0.351  0.351  1.0
  O  O6  1  0.795  0.739  0.739  1.0
  O  O7  1  0.205  0.261  0.261  1.0
  O  O8  1  0.303  0.700  0.700  1.0
  O  O9  1  0.697  0.300  0.300  1.0
  O  O10  1  0.125  0.428  0.729  1.0
  O  O11  1  0.125  0.729  0.428  1.0
  O  O12  1  0.875  0.572  0.271  1.0
  O  O13  1  0.875  0.271  0.572  1.0
  O  O14  1  0.976  0.925  0.925  1.0
  O  O15  1  0.024  0.075  0.075  1.0
  O  O16  1  0.329  0.729  0.058  1.0
  O  O17  1  0.329  0.058  0.729  1.0
  O  O18  1  0.671  0.271  0.942  1.0
  O  O19  1  0.671  0.942  0.271  1.0
[/CIF]
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The structure described by Al2PO7 crystallizes in the monoclinic C2/m space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. In the second Al site, Al(2) is bonded to one O(1), one O(2), one O(4), and two equivalent O(5) atoms to form distorted AlO5 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with two equivalent Al(2)O5 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Al(2) and two equivalent Al(1) atoms. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Al(1) and one Al(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al2PO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.223
_cell_length_b   7.860
_cell_length_c   7.860
_cell_angle_alpha   64.059
_cell_angle_beta   71.685
_cell_angle_gamma   71.685
_symmetry_Int_Tables_number   1
_cell_volume   269.504
_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
  Al  Al0  1  0.000  0.781  0.219  1.0
  Al  Al1  1  0.000  0.219  0.781  1.0
  Al  Al2  1  0.437  0.803  0.803  1.0
  Al  Al3  1  0.563  0.197  0.197  1.0
  P  P4  1  0.082  0.649  0.649  1.0
  P  P5  1  0.918  0.351  0.351  1.0
  O  O6  1  0.795  0.739  0.739  1.0
  O  O7  1  0.205  0.261  0.261  1.0
  O  O8  1  0.303  0.700  0.700  1.0
  O  O9  1  0.697  0.300  0.300  1.0
  O  O10  1  0.125  0.428  0.729  1.0
  O  O11  1  0.125  0.729  0.428  1.0
  O  O12  1  0.875  0.572  0.271  1.0
  O  O13  1  0.875  0.271  0.572  1.0
  O  O14  1  0.976  0.925  0.925  1.0
  O  O15  1  0.024  0.075  0.075  1.0
  O  O16  1  0.329  0.729  0.058  1.0
  O  O17  1  0.329  0.058  0.729  1.0
  O  O18  1  0.671  0.271  0.942  1.0
  O  O19  1  0.671  0.942  0.271  1.0
[/CIF]
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